4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide

C24H18ClN3O2S — CID 58129078

IUPAC4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(CN(Cc2cc3ccccc3cn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClN3O2S/c25-22-9-11-24(12-10-22)31(29,30)28(16-19-7-5-18(14-26)6-8-19)17-23-13-20-3-1-2-4-21(20)15-27-23/h1-13,15H,16-17H2
InChIKeyGAOXMEYJZZHOLX-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.15
Rot. Bonds6

About 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide

4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide (PubChem CID 58129078) has the molecular formula C24H18ClN3O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide
PubChem CID58129078
Molecular FormulaC24H18ClN3O2S
Molecular Weight447.95 g/mol
Exact Mass447.08
IUPAC Name4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(CN(Cc2cc3ccccc3cn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClN3O2S/c25-22-9-11-24(12-10-22)31(29,30)28(16-19-7-5-18(14-26)6-8-19)17-23-13-20-3-1-2-4-21(20)15-27-23/h1-13,15H,16-17H2
InChIKeyGAOXMEYJZZHOLX-UHFFFAOYSA-N
XLogP5.15
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 46891424
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
4-chloro-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 66978799
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
6-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
CID 58128833
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide (CID 58129078) is 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide is N#Cc1ccc(CN(Cc2cc3ccccc3cn2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide?
The InChIKey is GAOXMEYJZZHOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S/c25-22-9-11-24(12-10-22)31(29,30)28(16-19-7-5-18(14-26)6-8-19)17-23-13-20-3-1-2-4-21(20)15-27-23/h1-13,15H,16-17H2.
What are the key properties of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide?
4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide has a molecular weight of 447.95 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58129078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).