4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide

C29H24ClN3O3S — CID 1279935

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24ClN3O3S/c1-21-7-14-25(30)19-28(21)33(37(35,36)27-5-3-2-4-6-27)20-23-8-12-24(13-9-23)29(34)32-26-15-10-22(11-16-26)17-18-31/h2-16,19H,17,20H2,1H3,(H,32,34)
InChIKeyGFHGADNLASHWSU-UHFFFAOYSA-N
MW530.05 g/mol
LogP6.36
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide (PubChem CID 1279935) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
PubChem CID1279935
Molecular FormulaC29H24ClN3O3S
Molecular Weight530.05 g/mol
Exact Mass529.12
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24ClN3O3S/c1-21-7-14-25(30)19-28(21)33(37(35,36)27-5-3-2-4-6-27)20-23-8-12-24(13-9-23)29(34)32-26-15-10-22(11-16-26)17-18-31/h2-16,19H,17,20H2,1H3,(H,32,34)
InChIKeyGFHGADNLASHWSU-UHFFFAOYSA-N
XLogP6.36
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
CID 124539918
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 126032334
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126143977
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
CID 126030596
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125071730

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide (CID 1279935) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide?
The InChIKey is GFHGADNLASHWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c1-21-7-14-25(30)19-28(21)33(37(35,36)27-5-3-2-4-6-27)20-23-8-12-24(13-9-23)29(34)32-26-15-10-22(11-16-26)17-18-31/h2-16,19H,17,20H2,1H3,(H,32,34).
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide has a molecular weight of 530.05 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide is sourced from PubChem (CID 1279935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).