2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C29H36N2O5S2 — CID 94864369

IUPAC2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H36N2O5S2/c1-6-36-28-10-8-7-9-27(28)31(38(33,34)25-17-15-24(37-5)16-18-25)20-29(32)30-26(19-21(2)3)22-11-13-23(35-4)14-12-22/h7-18,21,26H,6,19-20H2,1-5H3,(H,30,32)/t26-/m0/s1
InChIKeyNFUWRTAOBVFABV-SANMLTNESA-N
MW556.75 g/mol
LogP5.91
Rot. Bonds13

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

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 94864369) has the molecular formula C29H36N2O5S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID94864369
Molecular FormulaC29H36N2O5S2
Molecular Weight556.75 g/mol
Exact Mass556.21
IUPAC Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H36N2O5S2/c1-6-36-28-10-8-7-9-27(28)31(38(33,34)25-17-15-24(37-5)16-18-25)20-29(32)30-26(19-21(2)3)22-11-13-23(35-4)14-12-22/h7-18,21,26H,6,19-20H2,1-5H3,(H,30,32)/t26-/m0/s1
InChIKeyNFUWRTAOBVFABV-SANMLTNESA-N
XLogP5.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide with MolForge

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Related Compounds

2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43886231
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30397252
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898957
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2232163
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92681102
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-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28636198
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 30306805
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94864725
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 30220367

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 94864369) is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is CCOc1ccccc1N(CC(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is NFUWRTAOBVFABV-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2O5S2/c1-6-36-28-10-8-7-9-27(28)31(38(33,34)25-17-15-24(37-5)16-18-25)20-29(32)30-26(19-21(2)3)22-11-13-23(35-4)14-12-22/h7-18,21,26H,6,19-20H2,1-5H3,(H,30,32)/t26-/m0/s1.
What are the key properties of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 556.75 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 94864369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).