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

C38H42ClN3O6S — CID 133247931

IUPAC2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C38H42ClN3O6S/c1-27-16-19-33(20-17-27)49(45,46)42(32-18-21-35(47-2)36(24-32)48-3)26-37(43)41(25-29-12-9-13-30(39)22-29)34(23-28-10-5-4-6-11-28)38(44)40-31-14-7-8-15-31/h4-6,9-13,16-22,24,31,34H,7-8,14-15,23,25-26H2,1-3H3,(H,40,44)
InChIKeyBHDFANPPUUABES-UHFFFAOYSA-N
MW704.29 g/mol
LogP6.56
Rot. Bonds14

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

2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247931) has the molecular formula C38H42ClN3O6S and a molecular weight of 704.29 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247931
Molecular FormulaC38H42ClN3O6S
Molecular Weight704.29 g/mol
Exact Mass703.25
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C38H42ClN3O6S/c1-27-16-19-33(20-17-27)49(45,46)42(32-18-21-35(47-2)36(24-32)48-3)26-37(43)41(25-29-12-9-13-30(39)22-29)34(23-28-10-5-4-6-11-28)38(44)40-31-14-7-8-15-31/h4-6,9-13,16-22,24,31,34H,7-8,14-15,23,25-26H2,1-3H3,(H,40,44)
InChIKeyBHDFANPPUUABES-UHFFFAOYSA-N
XLogP6.56
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.29
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125086056
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125069924
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500340
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125104619
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596312
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501874
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597941
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597708
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068675
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125082968
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125096766
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596519

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247931) is 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is BHDFANPPUUABES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN3O6S/c1-27-16-19-33(20-17-27)49(45,46)42(32-18-21-35(47-2)36(24-32)48-3)26-37(43)41(25-29-12-9-13-30(39)22-29)34(23-28-10-5-4-6-11-28)38(44)40-31-14-7-8-15-31/h4-6,9-13,16-22,24,31,34H,7-8,14-15,23,25-26H2,1-3H3,(H,40,44).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 704.29 g/mol, XLogP of 6.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).