2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C30H38N2O7S — CID 43916179

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H38N2O7S/c1-7-39-25-14-10-23(11-15-25)32(40(34,35)26-16-17-28(37-5)29(19-26)38-6)20-30(33)31-27(18-21(2)3)22-8-12-24(36-4)13-9-22/h8-17,19,21,27H,7,18,20H2,1-6H3,(H,31,33)
InChIKeyNGIVTAUOSACRRE-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.21
Rot. Bonds14

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 43916179) has the molecular formula C30H38N2O7S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID43916179
Molecular FormulaC30H38N2O7S
Molecular Weight570.71 g/mol
Exact Mass570.24
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H38N2O7S/c1-7-39-25-14-10-23(11-15-25)32(40(34,35)26-16-17-28(37-5)29(19-26)38-6)20-30(33)31-27(18-21(2)3)22-8-12-24(36-4)13-9-22/h8-17,19,21,27H,7,18,20H2,1-6H3,(H,31,33)
InChIKeyNGIVTAUOSACRRE-UHFFFAOYSA-N
XLogP5.21
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-methoxyphenyl)-3-methylbutyl]acetamide
CID 30306805
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46773052
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94020310
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(1-phenylpropyl)acetamide
CID 53280344
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133161973
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92673156
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133164937
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 132633927
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 99956073
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30379033

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 43916179) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide is CCOc1ccc(N(CC(=O)NC(CC(C)C)c2ccc(OC)cc2)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-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is NGIVTAUOSACRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O7S/c1-7-39-25-14-10-23(11-15-25)32(40(34,35)26-16-17-28(37-5)29(19-26)38-6)20-30(33)31-27(18-21(2)3)22-8-12-24(36-4)13-9-22/h8-17,19,21,27H,7,18,20H2,1-6H3,(H,31,33).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 570.71 g/mol, XLogP of 5.21, 14 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-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 43916179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).