2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide

C29H27ClN2O3S — CID 30305110

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc([C@@H](NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27ClN2O3S/c1-21-13-16-24(17-14-21)29(23-9-5-3-6-10-23)31-28(33)20-32(27-19-25(30)18-15-22(27)2)36(34,35)26-11-7-4-8-12-26/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1
InChIKeyPAMIKFYPGRLFLH-LJAQVGFWSA-N
MW519.07 g/mol
LogP6.06
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide (PubChem CID 30305110) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
PubChem CID30305110
Molecular FormulaC29H27ClN2O3S
Molecular Weight519.07 g/mol
Exact Mass518.14
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc([C@@H](NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27ClN2O3S/c1-21-13-16-24(17-14-21)29(23-9-5-3-6-10-23)31-28(33)20-32(27-19-25(30)18-15-22(27)2)36(34,35)26-11-7-4-8-12-26/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1
InChIKeyPAMIKFYPGRLFLH-LJAQVGFWSA-N
XLogP6.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 92677777
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(1-phenylpropyl)acetamide
CID 43902090
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305246
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30304751
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100695625
2-[N-(benzenesulfonyl)anilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30303573
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30390850
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30390844
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30306205
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890127

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide (CID 30305110) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide is Cc1ccc([C@@H](NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is PAMIKFYPGRLFLH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-21-13-16-24(17-14-21)29(23-9-5-3-6-10-23)31-28(33)20-32(27-19-25(30)18-15-22(27)2)36(34,35)26-11-7-4-8-12-26/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 519.07 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 30305110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).