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3-[4-(2-aminoethyl)benzenesulfonyl]-1-[(1S,3R)-3-hydroxycyclohexyl]urea; trifluoroacetic acid
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ChemBase ID:
160140
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Molecular Formular:
C17H24F3N3O6S
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Molecular Mass:
455.4491696
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Monoisotopic Mass:
455.13379116
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SMILES and InChIs
SMILES:
NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1C[C@@H](CCC1)O.C(F)(F)(F)C(=O)O
Canonical SMILES:
OC(=O)C(F)(F)F.NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@H]1CCC[C@H](C1)O
InChI:
InChI=1S/C15H23N3O4S.C2HF3O2/c16-9-8-11-4-6-14(7-5-11)23(21,22)18-15(20)17-12-2-1-3-13(19)10-12;3-2(4,5)1(6)7/h4-7,12-13,19H,1-3,8-10,16H2,(H2,17,18,20);(H,6,7)/t12-,13+;/m0./s1
InChIKey:
QDZJBKNWBKHLRY-JHEYCYPBSA-N
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Cite this record
CBID:160140 http://www.chembase.cn/molecule-160140.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[4-(2-aminoethyl)benzenesulfonyl]-1-[(1S,3R)-3-hydroxycyclohexyl]urea; trifluoroacetic acid
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IUPAC Traditional name
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3-[4-(2-aminoethyl)benzenesulfonyl]-1-[(1S,3R)-3-hydroxycyclohexyl]urea; trifluoroacetic acid
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Synonyms
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1-[4-(2-Aminoethylphenyl)sulfonyl]-3-(cis-3-hydroxycyclohexyl)urea Trifluoroacetate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.3021326
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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-0.690357
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LogD (pH = 7.4)
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-0.66448057
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Log P
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-0.6648257
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Molar Refractivity
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87.2237 cm3
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Polarizability
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34.773468 Å3
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Polar Surface Area
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121.52 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent