2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H38ClN3O6S — CID 133248301

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C32H38ClN3O6S/c1-41-27-17-18-30(42-2)28(20-27)36(43(3,39)40)22-31(37)35(21-24-13-15-25(33)16-14-24)29(19-23-9-5-4-6-10-23)32(38)34-26-11-7-8-12-26/h4-6,9-10,13-18,20,26,29H,7-8,11-12,19,21-22H2,1-3H3,(H,34,38)
InChIKeyCDMTYXSREXHHJN-UHFFFAOYSA-N
MW628.19 g/mol
LogP4.82
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248301) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248301
Molecular FormulaC32H38ClN3O6S
Molecular Weight628.19 g/mol
Exact Mass627.22
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C32H38ClN3O6S/c1-41-27-17-18-30(42-2)28(20-27)36(43(3,39)40)22-31(37)35(21-24-13-15-25(33)16-14-24)29(19-23-9-5-4-6-10-23)32(38)34-26-11-7-8-12-26/h4-6,9-10,13-18,20,26,29H,7-8,11-12,19,21-22H2,1-3H3,(H,34,38)
InChIKeyCDMTYXSREXHHJN-UHFFFAOYSA-N
XLogP4.82
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.19
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092925
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248352
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545318
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177683
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540124
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635933
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125070287
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535293
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587499
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177678
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 133196543
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133253915

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248301) is 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is CDMTYXSREXHHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-41-27-17-18-30(42-2)28(20-27)36(43(3,39)40)22-31(37)35(21-24-13-15-25(33)16-14-24)29(19-23-9-5-4-6-10-23)32(38)34-26-11-7-8-12-26/h4-6,9-10,13-18,20,26,29H,7-8,11-12,19,21-22H2,1-3H3,(H,34,38).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 628.19 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).