2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C29H28N2O5S2 — CID 43880945

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H28N2O5S2/c1-35-24-17-18-28(36-2)27(19-24)31(38(33,34)26-11-7-4-8-12-26)20-29(32)30-23-15-13-22(14-16-23)21-37-25-9-5-3-6-10-25/h3-19H,20-21H2,1-2H3,(H,30,32)
InChIKeyRMWIVVVPRZQNFT-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.83
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 43880945) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID43880945
Molecular FormulaC29H28N2O5S2
Molecular Weight548.69 g/mol
Exact Mass548.14
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H28N2O5S2/c1-35-24-17-18-28(36-2)27(19-24)31(38(33,34)26-11-7-4-8-12-26)20-29(32)30-23-15-13-22(14-16-23)21-37-25-9-5-3-6-10-25/h3-19H,20-21H2,1-2H3,(H,30,32)
InChIKeyRMWIVVVPRZQNFT-UHFFFAOYSA-N
XLogP5.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880423
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(4-methylphenyl)acetamide
CID 30169948
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100749746
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1318600
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-fluorophenyl)acetamide
CID 1072216
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(1-phenylethyl)acetamide
CID 2889683
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetamide
CID 1210617
2-(2,5-dimethoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-pyridin-4-ylacetamide
CID 90051595
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-naphthalen-2-ylacetamide
CID 1372425
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2890006

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 43880945) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is COc1ccc(OC)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is RMWIVVVPRZQNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-35-24-17-18-28(36-2)27(19-24)31(38(33,34)26-11-7-4-8-12-26)20-29(32)30-23-15-13-22(14-16-23)21-37-25-9-5-3-6-10-25/h3-19H,20-21H2,1-2H3,(H,30,32).
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 548.69 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 43880945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).