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

C36H37Cl2N3O5S — CID 133248336

IUPAC2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H37Cl2N3O5S/c1-46-32-19-21-33(22-20-32)47(44,45)41(31-17-15-29(38)16-18-31)25-35(42)40(24-27-11-13-28(37)14-12-27)34(23-26-7-3-2-4-8-26)36(43)39-30-9-5-6-10-30/h2-4,7-8,11-22,30,34H,5-6,9-10,23-25H2,1H3,(H,39,43)
InChIKeySWSOUBZTQFXHHZ-UHFFFAOYSA-N
MW694.68 g/mol
LogP6.90
Rot. Bonds13

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

2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248336) has the molecular formula C36H37Cl2N3O5S and a molecular weight of 694.68 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248336
Molecular FormulaC36H37Cl2N3O5S
Molecular Weight694.68 g/mol
Exact Mass693.18
IUPAC Name2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H37Cl2N3O5S/c1-46-32-19-21-33(22-20-32)47(44,45)41(31-17-15-29(38)16-18-31)25-35(42)40(24-27-11-13-28(37)14-12-27)34(23-26-7-3-2-4-8-26)36(43)39-30-9-5-6-10-30/h2-4,7-8,11-22,30,34H,5-6,9-10,23-25H2,1H3,(H,39,43)
InChIKeySWSOUBZTQFXHHZ-UHFFFAOYSA-N
XLogP6.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.68
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095500
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545684
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100652690
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253953
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212765
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247666
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520781
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176403
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097887
N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247321
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248336) is 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SWSOUBZTQFXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N3O5S/c1-46-32-19-21-33(22-20-32)47(44,45)41(31-17-15-29(38)16-18-31)25-35(42)40(24-27-11-13-28(37)14-12-27)34(23-26-7-3-2-4-8-26)36(43)39-30-9-5-6-10-30/h2-4,7-8,11-22,30,34H,5-6,9-10,23-25H2,1H3,(H,39,43).
What are the key properties of 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 694.68 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).