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211311-95-4 molecular structure
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N-{2-[4-(4-cyanophenyl)phenyl]propyl}propane-2-sulfonamide

ChemBase ID: 294504
Molecular Formular: C19H22N2O2S
Molecular Mass: 342.45518
Monoisotopic Mass: 342.14019895
SMILES and InChIs

SMILES:
CC(S(=O)(=O)NCC(c1ccc(c2ccc(C#N)cc2)cc1)C)C
Canonical SMILES:
N#Cc1ccc(cc1)c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C
InChI:
InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3
InChIKey:
HOQAVGZLYRYHSO-UHFFFAOYSA-N

Cite this record

CBID:294504 http://www.chembase.cn/molecule-294504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[4-(4-cyanophenyl)phenyl]propyl}propane-2-sulfonamide
IUPAC Traditional name
N-{2-[4-(4-cyanophenyl)phenyl]propyl}propane-2-sulfonamide
Synonyms
N-(2-(4'-Cyano-[1,1'-biphenyl]-4-yl)propyl)propane-2-sulfonamide
CAS Number
211311-95-4
MDL Number
MFCD07364003
PubChem SID
180680035
PubChem CID
9928016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD244385 Please log in.
Data Source Data ID
PubChem 9928016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.371043  H Acceptors
H Donor LogD (pH = 5.5) 3.6476161 
LogD (pH = 7.4) 3.6475756  Log P 3.6476166 
Molar Refractivity 97.0756 cm3 Polarizability 39.476257 Å3
Polar Surface Area 69.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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