N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H39Cl2N3O4S — CID 133247263

About N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133247263) has the molecular formula C37H39Cl2N3O4S and a molecular weight of 692.71 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133247263
• Molecular Formula: C37H39Cl2N3O4S
• Molecular Weight: 692.71 g/mol
• Exact Mass: 691.20
• IUPAC Name: N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C37H39Cl2N3O4S/c1-26-12-16-29(17-13-26)24-41(35(20-28-8-4-3-5-9-28)37(44)40-32-10-6-7-11-32)36(43)25-42(33-22-30(38)21-31(39)23-33)47(45,46)34-18-14-27(2)15-19-34/h3-5,8-9,12-19,21-23,32,35H,6-7,10-11,20,24-25H2,1-2H3,(H,40,44)
• InChIKey: MXBUSQFRUXMAGQ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.71
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133247263) is N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.

What is the InChIKey of N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is MXBUSQFRUXMAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2N3O4S/c1-26-12-16-29(17-13-26)24-41(35(20-28-8-4-3-5-9-28)37(44)40-32-10-6-7-11-32)36(43)25-42(33-22-30(38)21-31(39)23-33)47(45,46)34-18-14-27(2)15-19-34/h3-5,8-9,12-19,21-23,32,35H,6-7,10-11,20,24-25H2,1-2H3,(H,40,44).

What are the key properties of N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 692.71 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133247263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).