2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

C26H34ClN3O5S — CID 132624631

IUPAC2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H34ClN3O5S/c1-18-8-7-9-20(14-18)16-29(19(2)26(32)28-21-10-5-6-11-21)25(31)17-30(36(4,33)34)22-12-13-24(35-3)23(27)15-22/h7-9,12-15,19,21H,5-6,10-11,16-17H2,1-4H3,(H,28,32)
InChIKeyNDMLZTFYYHBWHS-UHFFFAOYSA-N
MW536.09 g/mol
LogP3.90
Rot. Bonds10

About 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132624631) has the molecular formula C26H34ClN3O5S and a molecular weight of 536.09 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132624631
Molecular FormulaC26H34ClN3O5S
Molecular Weight536.09 g/mol
Exact Mass535.19
IUPAC Name2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H34ClN3O5S/c1-18-8-7-9-20(14-18)16-29(19(2)26(32)28-21-10-5-6-11-21)25(31)17-30(36(4,33)34)22-12-13-24(35-3)23(27)15-22/h7-9,12-15,19,21H,5-6,10-11,16-17H2,1-4H3,(H,28,32)
InChIKeyNDMLZTFYYHBWHS-UHFFFAOYSA-N
XLogP3.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.09
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125082466
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056835
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125061808
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175070
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051115
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636501
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132679420
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061030
N-cyclopentyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617528
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132624631) is 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is NDMLZTFYYHBWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O5S/c1-18-8-7-9-20(14-18)16-29(19(2)26(32)28-21-10-5-6-11-21)25(31)17-30(36(4,33)34)22-12-13-24(35-3)23(27)15-22/h7-9,12-15,19,21H,5-6,10-11,16-17H2,1-4H3,(H,28,32).
What are the key properties of 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 536.09 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132624631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).