(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C30H33Cl2N3O5S — CID 125055342

IUPAC(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33Cl2N3O5S/c1-21(30(37)33-25-7-3-4-8-25)34(19-22-10-14-27(40-2)15-11-22)29(36)20-35(26-9-5-6-24(32)18-26)41(38,39)28-16-12-23(31)13-17-28/h5-6,9-18,21,25H,3-4,7-8,19-20H2,1-2H3,(H,33,37)/t21-/m1/s1
InChIKeyHYZSTAFYWFGMFD-OAQYLSRUSA-N
MW618.58 g/mol
LogP5.67
Rot. Bonds11

About (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125055342) has the molecular formula C30H33Cl2N3O5S and a molecular weight of 618.58 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125055342
Molecular FormulaC30H33Cl2N3O5S
Molecular Weight618.58 g/mol
Exact Mass617.15
IUPAC Name(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33Cl2N3O5S/c1-21(30(37)33-25-7-3-4-8-25)34(19-22-10-14-27(40-2)15-11-22)29(36)20-35(26-9-5-6-24(32)18-26)41(38,39)28-16-12-23(31)13-17-28/h5-6,9-18,21,25H,3-4,7-8,19-20H2,1-2H3,(H,33,37)/t21-/m1/s1
InChIKeyHYZSTAFYWFGMFD-OAQYLSRUSA-N
XLogP5.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638347
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100559398
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640378
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059876
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550791
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513470
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174818
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051191
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640423
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638964
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125102869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125055342) is (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HYZSTAFYWFGMFD-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33Cl2N3O5S/c1-21(30(37)33-25-7-3-4-8-25)34(19-22-10-14-27(40-2)15-11-22)29(36)20-35(26-9-5-6-24(32)18-26)41(38,39)28-16-12-23(31)13-17-28/h5-6,9-18,21,25H,3-4,7-8,19-20H2,1-2H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 618.58 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125055342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).