2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C36H39N3O6S — CID 132642378

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C36H39N3O6S/c1-27(36(41)37-29-11-9-10-12-29)38(25-28-17-21-31(44-2)22-18-28)35(40)26-39(46(42,43)34-15-7-4-8-16-34)30-19-23-33(24-20-30)45-32-13-5-3-6-14-32/h3-8,13-24,27,29H,9-12,25-26H2,1-2H3,(H,37,41)
InChIKeyMFMLRVYCKURLOP-UHFFFAOYSA-N
MW641.79 g/mol
LogP6.16
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132642378) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132642378
Molecular FormulaC36H39N3O6S
Molecular Weight641.79 g/mol
Exact Mass641.26
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C36H39N3O6S/c1-27(36(41)37-29-11-9-10-12-29)38(25-28-17-21-31(44-2)22-18-28)35(40)26-39(46(42,43)34-15-7-4-8-16-34)30-19-23-33(24-20-30)45-32-13-5-3-6-14-32/h3-8,13-24,27,29H,9-12,25-26H2,1-2H3,(H,37,41)
InChIKeyMFMLRVYCKURLOP-UHFFFAOYSA-N
XLogP6.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061010
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051191
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629151
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132634573
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125058587
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132629777
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638964
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125050254
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059873
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595074

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132642378) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1ccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is MFMLRVYCKURLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6S/c1-27(36(41)37-29-11-9-10-12-29)38(25-28-17-21-31(44-2)22-18-28)35(40)26-39(46(42,43)34-15-7-4-8-16-34)30-19-23-33(24-20-30)45-32-13-5-3-6-14-32/h3-8,13-24,27,29H,9-12,25-26H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 641.79 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132642378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).