2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

C29H27BrN2O3S — CID 94863974

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c2cccc(Br)c2)cc1
InChIInChI=1S/C29H27BrN2O3S/c1-21-15-17-26(18-16-21)36(34,35)32(25-13-8-12-24(30)19-25)20-28(33)31-29(23-10-4-3-5-11-23)27-14-7-6-9-22(27)2/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1
InChIKeyVZRXCLVWGQYTSN-LJAQVGFWSA-N
MW563.52 g/mol
LogP6.17
Rot. Bonds8

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 94863974) has the molecular formula C29H27BrN2O3S and a molecular weight of 563.52 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
PubChem CID94863974
Molecular FormulaC29H27BrN2O3S
Molecular Weight563.52 g/mol
Exact Mass562.09
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c2cccc(Br)c2)cc1
InChIInChI=1S/C29H27BrN2O3S/c1-21-15-17-26(18-16-21)36(34,35)32(25-13-8-12-24(30)19-25)20-28(33)31-29(23-10-4-3-5-11-23)27-14-7-6-9-22(27)2/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1
InChIKeyVZRXCLVWGQYTSN-LJAQVGFWSA-N
XLogP6.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305741
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863984
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 28632472
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30306626
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94027144
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973
N-benzhydryl-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44777661
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94862279
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30305238
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43894135
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305747

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (CID 94863974) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is VZRXCLVWGQYTSN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27BrN2O3S/c1-21-15-17-26(18-16-21)36(34,35)32(25-13-8-12-24(30)19-25)20-28(33)31-29(23-10-4-3-5-11-23)27-14-7-6-9-22(27)2/h3-19,29H,20H2,1-2H3,(H,31,33)/t29-/m0/s1.
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 563.52 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 94863974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).