4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide

C35H32ClN3O5S2 — CID 43880490

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H32ClN3O5S2/c1-24-12-17-29(36)22-33(24)39(46(43,44)32-10-5-4-6-11-32)23-27-13-15-28(16-14-27)35(40)37-30-18-20-31(21-19-30)45(41,42)38-34-25(2)8-7-9-26(34)3/h4-22,38H,23H2,1-3H3,(H,37,40)
InChIKeyWXKRBLXOHCAOAX-UHFFFAOYSA-N
MW674.24 g/mol
LogP7.71
Rot. Bonds10

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 43880490) has the molecular formula C35H32ClN3O5S2 and a molecular weight of 674.24 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID43880490
Molecular FormulaC35H32ClN3O5S2
Molecular Weight674.24 g/mol
Exact Mass673.15
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H32ClN3O5S2/c1-24-12-17-29(36)22-33(24)39(46(43,44)32-10-5-4-6-11-32)23-27-13-15-28(16-14-27)35(40)37-30-18-20-31(21-19-30)45(41,42)38-34-25(2)8-7-9-26(34)3/h4-22,38H,23H2,1-3H3,(H,37,40)
InChIKeyWXKRBLXOHCAOAX-UHFFFAOYSA-N
XLogP7.71
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.24
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880905
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
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 126032334
ethyl 4-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-2-chlorobenzoate
CID 46763339
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 2725735
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879946
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-cyclohexylbenzamide
CID 126030596
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 55865615

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide (CID 43880490) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide is Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is WXKRBLXOHCAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O5S2/c1-24-12-17-29(36)22-33(24)39(46(43,44)32-10-5-4-6-11-32)23-27-13-15-28(16-14-27)35(40)37-30-18-20-31(21-19-30)45(41,42)38-34-25(2)8-7-9-26(34)3/h4-22,38H,23H2,1-3H3,(H,37,40).
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 674.24 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43880490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).