2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C29H36N2O5S — CID 30306805

IUPAC2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H36N2O5S/c1-6-36-26-15-11-24(12-16-26)31(37(33,34)27-17-7-22(4)8-18-27)20-29(32)30-28(19-21(2)3)23-9-13-25(35-5)14-10-23/h7-18,21,28H,6,19-20H2,1-5H3,(H,30,32)/t28-/m1/s1
InChIKeyHLQYZDFEKMMJFS-MUUNZHRXSA-N
MW524.68 g/mol
LogP5.50
Rot. Bonds12

About 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 30306805) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID30306805
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC Name2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H36N2O5S/c1-6-36-26-15-11-24(12-16-26)31(37(33,34)27-17-7-22(4)8-18-27)20-29(32)30-28(19-21(2)3)23-9-13-25(35-5)14-10-23/h7-18,21,28H,6,19-20H2,1-5H3,(H,30,32)/t28-/m1/s1
InChIKeyHLQYZDFEKMMJFS-MUUNZHRXSA-N
XLogP5.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30398115
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916179
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30306794
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 28574516
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30304440

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 30306805) is 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is CCOc1ccc(N(CC(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is HLQYZDFEKMMJFS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-6-36-26-15-11-24(12-16-26)31(37(33,34)27-17-7-22(4)8-18-27)20-29(32)30-28(19-21(2)3)23-9-13-25(35-5)14-10-23/h7-18,21,28H,6,19-20H2,1-5H3,(H,30,32)/t28-/m1/s1.
What are the key properties of 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 524.68 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 30306805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).