4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide

C28H25ClN2O3S2 — CID 126032334

IUPAC4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C28H25ClN2O3S2/c1-20-11-16-23(29)17-27(20)31(36(33,34)26-9-4-3-5-10-26)19-21-12-14-22(15-13-21)28(32)30-24-7-6-8-25(18-24)35-2/h3-18H,19H2,1-2H3,(H,30,32)
InChIKeyWGHMZAUVVGHQHY-UHFFFAOYSA-N
MW537.11 g/mol
LogP7.02
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide

4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 126032334) has the molecular formula C28H25ClN2O3S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
PubChem CID126032334
Molecular FormulaC28H25ClN2O3S2
Molecular Weight537.11 g/mol
Exact Mass536.10
IUPAC Name4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C28H25ClN2O3S2/c1-20-11-16-23(29)17-27(20)31(36(33,34)26-9-4-3-5-10-26)19-21-12-14-22(15-13-21)28(32)30-24-7-6-8-25(18-24)35-2/h3-18H,19H2,1-2H3,(H,30,32)
InChIKeyWGHMZAUVVGHQHY-UHFFFAOYSA-N
XLogP7.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126032037
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-[4-(cyanomethyl)phenyl]benzamide
CID 1279935
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
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
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126143977
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126031230
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-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide (CID 126032334) is 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is WGHMZAUVVGHQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3S2/c1-20-11-16-23(29)17-27(20)31(36(33,34)26-9-4-3-5-10-26)19-21-12-14-22(15-13-21)28(32)30-24-7-6-8-25(18-24)35-2/h3-18H,19H2,1-2H3,(H,30,32).
What are the key properties of 4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide?
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 537.11 g/mol, XLogP of 7.02, 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-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 126032334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).