2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C28H25ClN2O3S2 — CID 43881820

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C28H25ClN2O3S2/c1-21-12-17-24(18-27(21)29)31(36(33,34)26-10-6-3-7-11-26)19-28(32)30-23-15-13-22(14-16-23)20-35-25-8-4-2-5-9-25/h2-18H,19-20H2,1H3,(H,30,32)
InChIKeyCVGOILSGBLPHDN-UHFFFAOYSA-N
MW537.11 g/mol
LogP6.77
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 43881820) has the molecular formula C28H25ClN2O3S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID43881820
Molecular FormulaC28H25ClN2O3S2
Molecular Weight537.11 g/mol
Exact Mass536.10
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C28H25ClN2O3S2/c1-21-12-17-24(18-27(21)29)31(36(33,34)26-10-6-3-7-11-26)19-28(32)30-23-15-13-22(14-16-23)20-35-25-8-4-2-5-9-25/h2-18H,19-20H2,1H3,(H,30,32)
InChIKeyCVGOILSGBLPHDN-UHFFFAOYSA-N
XLogP6.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-bromophenyl)acetamide
CID 30170255
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1337068
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(3,4-dimethylphenyl)acetamide
CID 30170238
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43893066
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589454
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881628
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 2239417
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-ethylphenyl)acetamide
CID 53281300
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
4-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]amino]benzoic acid
CID 1267410
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 43881820) is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is CVGOILSGBLPHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3S2/c1-21-12-17-24(18-27(21)29)31(36(33,34)26-10-6-3-7-11-26)19-28(32)30-23-15-13-22(14-16-23)20-35-25-8-4-2-5-9-25/h2-18H,19-20H2,1H3,(H,30,32).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 537.11 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 43881820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).