2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide

C34H42ClN3O7S — CID 132645525

IUPAC2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H42ClN3O7S/c1-5-28(34(40)36-26-14-10-7-11-15-26)37(22-24-12-8-6-9-13-24)33(39)23-38(29-20-25(35)16-18-30(29)43-2)46(41,42)27-17-19-31(44-3)32(21-27)45-4/h6,8-9,12-13,16-21,26,28H,5,7,10-11,14-15,22-23H2,1-4H3,(H,36,40)
InChIKeyOQCDLSGVWPQZTA-UHFFFAOYSA-N
MW672.24 g/mol
LogP5.82
Rot. Bonds14

About 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide

2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132645525) has the molecular formula C34H42ClN3O7S and a molecular weight of 672.24 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID132645525
Molecular FormulaC34H42ClN3O7S
Molecular Weight672.24 g/mol
Exact Mass671.24
IUPAC Name2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H42ClN3O7S/c1-5-28(34(40)36-26-14-10-7-11-15-26)37(22-24-12-8-6-9-13-24)33(39)23-38(29-20-25(35)16-18-30(29)43-2)46(41,42)27-17-19-31(44-3)32(21-27)45-4/h6,8-9,12-13,16-21,26,28H,5,7,10-11,14-15,22-23H2,1-4H3,(H,36,40)
InChIKeyOQCDLSGVWPQZTA-UHFFFAOYSA-N
XLogP5.82
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.24
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132635277
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637798
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637731
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640392
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640405
(2S)-2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730306
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525696
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638353
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 133175628
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177048
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646120

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 132645525) is 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is OQCDLSGVWPQZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O7S/c1-5-28(34(40)36-26-14-10-7-11-15-26)37(22-24-12-8-6-9-13-24)33(39)23-38(29-20-25(35)16-18-30(29)43-2)46(41,42)27-17-19-31(44-3)32(21-27)45-4/h6,8-9,12-13,16-21,26,28H,5,7,10-11,14-15,22-23H2,1-4H3,(H,36,40).
What are the key properties of 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide?
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 672.24 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132645525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).