2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

C29H27ClN2O3S — CID 30305238

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C29H27ClN2O3S/c1-21-11-9-10-16-26(21)29(23-12-5-3-6-13-23)31-28(33)20-32(24-18-17-22(2)27(30)19-24)36(34,35)25-14-7-4-8-15-25/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1
InChIKeyWOOSTNITSNURDJ-LJAQVGFWSA-N
MW519.07 g/mol
LogP6.06
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 30305238) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
PubChem CID30305238
Molecular FormulaC29H27ClN2O3S
Molecular Weight519.07 g/mol
Exact Mass518.14
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C29H27ClN2O3S/c1-21-11-9-10-16-26(21)29(23-12-5-3-6-13-23)31-28(33)20-32(24-18-17-22(2)27(30)19-24)36(34,35)25-14-7-4-8-15-25/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1
InChIKeyWOOSTNITSNURDJ-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)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43906032
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305246
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 28632472
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94027144
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305741
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30208372
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30304449
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94862279
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863984
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 99949202
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863974

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (CID 30305238) is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is Cc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is WOOSTNITSNURDJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-21-11-9-10-16-26(21)29(23-12-5-3-6-13-23)31-28(33)20-32(24-18-17-22(2)27(30)19-24)36(34,35)25-14-7-4-8-15-25/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-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)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 30305238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).