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

C31H32N2O3S2 — CID 43880206

IUPAC2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H32N2O3S2/c1-22-10-15-29(16-11-22)38(35,36)33(27-14-12-23(2)24(3)19-27)20-31(34)32-30-17-13-26(18-25(30)4)21-37-28-8-6-5-7-9-28/h5-19H,20-21H2,1-4H3,(H,32,34)
InChIKeyZCHMUMYHMIEUNN-UHFFFAOYSA-N
MW544.74 g/mol
LogP7.05
Rot. Bonds9

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

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 43880206) has the molecular formula C31H32N2O3S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID43880206
Molecular FormulaC31H32N2O3S2
Molecular Weight544.74 g/mol
Exact Mass544.19
IUPAC Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H32N2O3S2/c1-22-10-15-29(16-11-22)38(35,36)33(27-14-12-23(2)24(3)19-27)20-31(34)32-30-17-13-26(18-25(30)4)21-37-28-8-6-5-7-9-28/h5-19H,20-21H2,1-4H3,(H,32,34)
InChIKeyZCHMUMYHMIEUNN-UHFFFAOYSA-N
XLogP7.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 5021782
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589454
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2,5-dimethylphenyl)acetamide
CID 51345250
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43879930
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100668394
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 51345410
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43881820
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162
2-(2-chloro-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 2290648
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30306205

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide (CID 43880206) is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is ZCHMUMYHMIEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S2/c1-22-10-15-29(16-11-22)38(35,36)33(27-14-12-23(2)24(3)19-27)20-31(34)32-30-17-13-26(18-25(30)4)21-37-28-8-6-5-7-9-28/h5-19H,20-21H2,1-4H3,(H,32,34).
What are the key properties of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 544.74 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 43880206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).