2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C26H34ClN3O6S — CID 132627255

IUPAC2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H34ClN3O6S/c1-18(26(32)28-21-9-5-6-10-21)29(16-19-8-7-11-22(14-19)35-2)25(31)17-30(37(4,33)34)23-15-20(27)12-13-24(23)36-3/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3,(H,28,32)
InChIKeyJSWUCWDYACDNRU-UHFFFAOYSA-N
MW552.09 g/mol
LogP3.60
Rot. Bonds11

About 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132627255) has the molecular formula C26H34ClN3O6S and a molecular weight of 552.09 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132627255
Molecular FormulaC26H34ClN3O6S
Molecular Weight552.09 g/mol
Exact Mass551.19
IUPAC Name2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H34ClN3O6S/c1-18(26(32)28-21-9-5-6-10-21)29(16-19-8-7-11-22(14-19)35-2)25(31)17-30(37(4,33)34)23-15-20(27)12-13-24(23)36-3/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3,(H,28,32)
InChIKeyJSWUCWDYACDNRU-UHFFFAOYSA-N
XLogP3.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.09
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132628733
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629613
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132630382
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545318
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125056386
N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132626450
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261710
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125052121
N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132629080
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125075846
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125058630

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132627255) is 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is JSWUCWDYACDNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O6S/c1-18(26(32)28-21-9-5-6-10-21)29(16-19-8-7-11-22(14-19)35-2)25(31)17-30(37(4,33)34)23-15-20(27)12-13-24(23)36-3/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3,(H,28,32).
What are the key properties of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 552.09 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132627255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).