2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C30H30N2O5S2 — CID 1003162

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C30H30N2O5S2/c1-22-9-15-25(16-10-22)32(39(34,35)27-17-18-28(36-2)29(19-27)37-3)20-30(33)31-24-13-11-23(12-14-24)21-38-26-7-5-4-6-8-26/h4-19H,20-21H2,1-3H3,(H,31,33)
InChIKeyIIFLOPXCMVEZOU-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.14
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 1003162) has the molecular formula C30H30N2O5S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID1003162
Molecular FormulaC30H30N2O5S2
Molecular Weight562.71 g/mol
Exact Mass562.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C30H30N2O5S2/c1-22-9-15-25(16-10-22)32(39(34,35)27-17-18-28(36-2)29(19-27)37-3)20-30(33)31-24-13-11-23(12-14-24)21-38-26-7-5-4-6-8-26/h4-19H,20-21H2,1-3H3,(H,31,33)
InChIKeyIIFLOPXCMVEZOU-UHFFFAOYSA-N
XLogP6.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.14
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-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589454
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 5021782
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880945
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 126127532
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1118204
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43881820
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 92676228

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 1003162) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is IIFLOPXCMVEZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S2/c1-22-9-15-25(16-10-22)32(39(34,35)27-17-18-28(36-2)29(19-27)37-3)20-30(33)31-24-13-11-23(12-14-24)21-38-26-7-5-4-6-8-26/h4-19H,20-21H2,1-3H3,(H,31,33).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 562.71 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 1003162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).