2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide

C29H36N2O7S — CID 133161973

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(CC)c2ccc(OC)c(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O7S/c1-7-25(21-9-15-26(35-4)20(3)17-21)30-29(32)19-31(22-10-12-23(13-11-22)38-8-2)39(33,34)24-14-16-27(36-5)28(18-24)37-6/h9-18,25H,7-8,19H2,1-6H3,(H,30,32)
InChIKeyOPBXCJHSZQESKO-UHFFFAOYSA-N
MW556.68 g/mol
LogP4.88
Rot. Bonds13

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide (PubChem CID 133161973) has the molecular formula C29H36N2O7S and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
PubChem CID133161973
Molecular FormulaC29H36N2O7S
Molecular Weight556.68 g/mol
Exact Mass556.22
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(CC)c2ccc(OC)c(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O7S/c1-7-25(21-9-15-26(35-4)20(3)17-21)30-29(32)19-31(22-10-12-23(13-11-22)38-8-2)39(33,34)24-14-16-27(36-5)28(18-24)37-6/h9-18,25H,7-8,19H2,1-6H3,(H,30,32)
InChIKeyOPBXCJHSZQESKO-UHFFFAOYSA-N
XLogP4.88
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(1-phenylpropyl)acetamide
CID 53280344
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 133251991
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916179
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100754383
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92673156
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 133184398
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772
2-[N-(benzenesulfonyl)anilino]-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133185850
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43894556
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94864421
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30306794
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133164937

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide (CID 133161973) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide is CCOc1ccc(N(CC(=O)NC(CC)c2ccc(OC)c(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide?
The InChIKey is OPBXCJHSZQESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7S/c1-7-25(21-9-15-26(35-4)20(3)17-21)30-29(32)19-31(22-10-12-23(13-11-22)38-8-2)39(33,34)24-14-16-27(36-5)28(18-24)37-6/h9-18,25H,7-8,19H2,1-6H3,(H,30,32).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide has a molecular weight of 556.68 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide is sourced from PubChem (CID 133161973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).