2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C29H36N2O6S — CID 94864421

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O6S/c1-6-37-24-14-12-23(13-15-24)31(38(33,34)25-16-17-27(35-4)28(19-25)36-5)20-29(32)30-26(18-21(2)3)22-10-8-7-9-11-22/h7-17,19,21,26H,6,18,20H2,1-5H3,(H,30,32)/t26-/m0/s1
InChIKeyPPXJWYKUXVVCSW-SANMLTNESA-N
MW540.68 g/mol
LogP5.20
Rot. Bonds13

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 94864421) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID94864421
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H36N2O6S/c1-6-37-24-14-12-23(13-15-24)31(38(33,34)25-16-17-27(35-4)28(19-25)36-5)20-29(32)30-26(18-21(2)3)22-10-8-7-9-11-22/h7-17,19,21,26H,6,18,20H2,1-5H3,(H,30,32)/t26-/m0/s1
InChIKeyPPXJWYKUXVVCSW-SANMLTNESA-N
XLogP5.20
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916179
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(1-phenylpropyl)acetamide
CID 53280344
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30379033
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133164937
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902013
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494
2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 46778633
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94027893
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30306805
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133161973

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 94864421) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CCOc1ccc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is PPXJWYKUXVVCSW-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-6-37-24-14-12-23(13-15-24)31(38(33,34)25-16-17-27(35-4)28(19-25)36-5)20-29(32)30-26(18-21(2)3)22-10-8-7-9-11-22/h7-17,19,21,26H,6,18,20H2,1-5H3,(H,30,32)/t26-/m0/s1.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 540.68 g/mol, XLogP of 5.20, 13 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-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 94864421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).