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

C28H24Cl2N2O3S — CID 124539918

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H24Cl2N2O3S/c1-19-8-14-23(29)16-26(19)31-28(33)22-12-10-21(11-13-22)18-32(27-17-24(30)15-9-20(27)2)36(34,35)25-6-4-3-5-7-25/h3-17H,18H2,1-2H3,(H,31,33)
InChIKeyDOZOPVWKEZPEGG-UHFFFAOYSA-N
MW539.48 g/mol
LogP7.26
Rot. Bonds7

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

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide (PubChem CID 124539918) has the molecular formula C28H24Cl2N2O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
PubChem CID124539918
Molecular FormulaC28H24Cl2N2O3S
Molecular Weight539.48 g/mol
Exact Mass538.09
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H24Cl2N2O3S/c1-19-8-14-23(29)16-26(19)31-28(33)22-12-10-21(11-13-22)18-32(27-17-24(30)15-9-20(27)2)36(34,35)25-6-4-3-5-7-25/h3-17H,18H2,1-2H3,(H,31,33)
InChIKeyDOZOPVWKEZPEGG-UHFFFAOYSA-N
XLogP7.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(2-methylphenyl)benzamide
CID 2262442
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126143977
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-methylsulfanylphenyl)benzamide
CID 126032334
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51343675
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-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125071730
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide (CID 124539918) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide is Cc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide?
The InChIKey is DOZOPVWKEZPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3S/c1-19-8-14-23(29)16-26(19)31-28(33)22-12-10-21(11-13-22)18-32(27-17-24(30)15-9-20(27)2)36(34,35)25-6-4-3-5-7-25/h3-17H,18H2,1-2H3,(H,31,33).
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide has a molecular weight of 539.48 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(5-chloro-2-methylphenyl)benzamide is sourced from PubChem (CID 124539918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).