2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C34H42ClN3O5S — CID 132642222

IUPAC2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-4-32(34(40)36-27-12-7-6-8-13-27)37(23-26-11-9-10-14-31(26)35)33(39)24-38(28-17-19-29(20-18-28)43-5-2)44(41,42)30-21-15-25(3)16-22-30/h9-11,14-22,27,32H,4-8,12-13,23-24H2,1-3H3,(H,36,40)
InChIKeyHKJPTAYTQRPIEF-UHFFFAOYSA-N
MW640.25 g/mol
LogP6.50
Rot. Bonds13

About 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132642222) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID132642222
Molecular FormulaC34H42ClN3O5S
Molecular Weight640.25 g/mol
Exact Mass639.25
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H42ClN3O5S/c1-4-32(34(40)36-27-12-7-6-8-13-27)37(23-26-11-9-10-14-31(26)35)33(39)24-38(28-17-19-29(20-18-28)43-5-2)44(41,42)30-21-15-25(3)16-22-30/h9-11,14-22,27,32H,4-8,12-13,23-24H2,1-3H3,(H,36,40)
InChIKeyHKJPTAYTQRPIEF-UHFFFAOYSA-N
XLogP6.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100550099
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125050001
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640606
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132646624
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132644559
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545621
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061455
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125053318
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100578789
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132635241
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062048

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 132642222) is 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is HKJPTAYTQRPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-4-32(34(40)36-27-12-7-6-8-13-27)37(23-26-11-9-10-14-31(26)35)33(39)24-38(28-17-19-29(20-18-28)43-5-2)44(41,42)30-21-15-25(3)16-22-30/h9-11,14-22,27,32H,4-8,12-13,23-24H2,1-3H3,(H,36,40).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 640.25 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132642222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).