2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

C32H39N3O5S — CID 132631576

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H39N3O5S/c1-3-30(32(37)33-26-14-10-11-15-26)34(23-22-25-12-6-4-7-13-25)31(36)24-35(27-18-20-28(40-2)21-19-27)41(38,39)29-16-8-5-9-17-29/h4-9,12-13,16-21,26,30H,3,10-11,14-15,22-24H2,1-2H3,(H,33,37)
InChIKeyXUXSZIFLENPOJJ-UHFFFAOYSA-N
MW577.75 g/mol
LogP4.80
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (PubChem CID 132631576) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
PubChem CID132631576
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H39N3O5S/c1-3-30(32(37)33-26-14-10-11-15-26)34(23-22-25-12-6-4-7-13-25)31(36)24-35(27-18-20-28(40-2)21-19-27)41(38,39)29-16-8-5-9-17-29/h4-9,12-13,16-21,26,30H,3,10-11,14-15,22-24H2,1-2H3,(H,33,37)
InChIKeyXUXSZIFLENPOJJ-UHFFFAOYSA-N
XLogP4.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132637707
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602409
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132636673
N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132636665
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595074
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132640076
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605765
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132632143
N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132643458
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132742242

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (CID 132631576) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The InChIKey is XUXSZIFLENPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-3-30(32(37)33-26-14-10-11-15-26)34(23-22-25-12-6-4-7-13-25)31(36)24-35(27-18-20-28(40-2)21-19-27)41(38,39)29-16-8-5-9-17-29/h4-9,12-13,16-21,26,30H,3,10-11,14-15,22-24H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide has a molecular weight of 577.75 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132631576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).