2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C29H28N2O3S2 — CID 28589454

IUPAC2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C29H28N2O3S2/c1-22-11-17-28(18-12-22)36(33,34)31(26-8-6-7-23(2)19-26)20-29(32)30-25-15-13-24(14-16-25)21-35-27-9-4-3-5-10-27/h3-19H,20-21H2,1-2H3,(H,30,32)
InChIKeyAVSWGXBQNCWKNH-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.43
Rot. Bonds9

About 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 28589454) has the molecular formula C29H28N2O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID28589454
Molecular FormulaC29H28N2O3S2
Molecular Weight516.69 g/mol
Exact Mass516.15
IUPAC Name2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C29H28N2O3S2/c1-22-11-17-28(18-12-22)36(33,34)31(26-8-6-7-23(2)19-26)20-29(32)30-25-15-13-24(14-16-25)21-35-27-9-4-3-5-10-27/h3-19H,20-21H2,1-2H3,(H,30,32)
InChIKeyAVSWGXBQNCWKNH-UHFFFAOYSA-N
XLogP6.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43881820
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1288293
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880206
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 43899050
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589865
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880892
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1318600
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
N-(2-ethylsulfanylphenyl)-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92681759

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 28589454) is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is AVSWGXBQNCWKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S2/c1-22-11-17-28(18-12-22)36(33,34)31(26-8-6-7-23(2)19-26)20-29(32)30-25-15-13-24(14-16-25)21-35-27-9-4-3-5-10-27/h3-19H,20-21H2,1-2H3,(H,30,32).
What are the key properties of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 516.69 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 28589454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).