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(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
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ChemBase ID:
100478
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Molecular Formular:
C13H15F6N3O3S2
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Molecular Mass:
439.3969192
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Monoisotopic Mass:
439.04590268
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](C(=O)NN)CCSC
Canonical SMILES:
NNC(=O)[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCSC
InChI:
InChI=1S/C13H15F6N3O3S2/c1-26-3-2-10(11(23)21-20)22-27(24,25)9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6,10,22H,2-3,20H2,1H3,(H,21,23)/t10-/m0/s1
InChIKey:
SXEIAYCCOIRYQN-JTQLQIEISA-N
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Cite this record
CBID:100478 http://www.chembase.cn/molecule-100478.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
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IUPAC Traditional name
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(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
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Synonyms
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N-[3,5-Bis(trifluoromethyl)benzenesulphonyl]-L-methionyl hydrazide 97%
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.614455
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.1524389
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LogD (pH = 7.4)
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2.1510446
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Log P
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2.1534073
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Molar Refractivity
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89.0335 cm3
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Polarizability
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33.326797 Å3
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Polar Surface Area
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101.29 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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192-195°C
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Show
data source
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Storage Warning
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Irritant/Stench
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent