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175202-22-9 molecular structure
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(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido

ChemBase ID: 100478
Molecular Formular: C13H15F6N3O3S2
Molecular Mass: 439.3969192
Monoisotopic Mass: 439.04590268
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

Cite this record

CBID:100478 http://www.chembase.cn/molecule-100478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
IUPAC Traditional name
(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
Synonyms
N-[3,5-Bis(trifluoromethyl)benzenesulphonyl]-L-methionyl hydrazide 97%
CAS Number
175202-22-9
MDL Number
MFCD00084900
PubChem SID
162087834
PubChem CID
40429213

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 40429213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.614455  H Acceptors
H Donor LogD (pH = 5.5) 2.1524389 
LogD (pH = 7.4) 2.1510446  Log P 2.1534073 
Molar Refractivity 89.0335 cm3 Polarizability 33.326797 Å3
Polar Surface Area 101.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
192-195°C expand Show data source
Storage Warning
Irritant/Stench expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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