N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide

C22H19ClN2O2S — CID 7938319

IUPACN-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1C
InChIInChI=1S/C22H19ClN2O2S/c1-15-8-10-19(12-16(15)2)28(26,27)25-18-9-11-20(22(23)13-18)21(14-24)17-6-4-3-5-7-17/h3-13,21,25H,1-2H3/t21-/m0/s1
InChIKeySMMGCLYFMOVESK-NRFANRHFSA-N
MW410.93 g/mol
LogP5.41
Rot. Bonds5

About N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide

N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 7938319) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide
PubChem CID7938319
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1C
InChIInChI=1S/C22H19ClN2O2S/c1-15-8-10-19(12-16(15)2)28(26,27)25-18-9-11-20(22(23)13-18)21(14-24)17-6-4-3-5-7-17/h3-13,21,25H,1-2H3/t21-/m0/s1
InChIKeySMMGCLYFMOVESK-NRFANRHFSA-N
XLogP5.41
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 18230505
2-bromo-N-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]benzenesulfonamide
CID 26949865
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide
CID 70938957
4-cyano-N-(3,4-dichlorophenyl)-3-methylbenzenesulfonamide
CID 106919707
N-(4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 26969626
N-(4-amino-3,5-dichlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 8538684
2-[3-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-hydroxy-2-phenylacetamide
CID 135320509
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46479777
4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4028271
N-(3-chloro-4-hydroxyphenyl)-4-cyano-3-methylbenzenesulfonamide
CID 106831840

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide (CID 7938319) is N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1C.
What is the InChIKey of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is SMMGCLYFMOVESK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-15-8-10-19(12-16(15)2)28(26,27)25-18-9-11-20(22(23)13-18)21(14-24)17-6-4-3-5-7-17/h3-13,21,25H,1-2H3/t21-/m0/s1.
What are the key properties of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide?
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 410.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 7938319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).