(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C31H33ClF3N3O5S — CID 125055278

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125055278) has the molecular formula C31H33ClF3N3O5S and a molecular weight of 652.14 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
• PubChem CID: 125055278
• Molecular Formula: C31H33ClF3N3O5S
• Molecular Weight: 652.14 g/mol
• Exact Mass: 651.18
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
• SMILES: COc1ccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C31H33ClF3N3O5S/c1-21(30(40)36-24-8-6-7-9-24)37(19-22-12-15-25(43-2)16-13-22)29(39)20-38(44(41,42)26-10-4-3-5-11-26)28-18-23(31(33,34)35)14-17-27(28)32/h3-5,10-18,21,24H,6-9,19-20H2,1-2H3,(H,36,40)/t21-/m1/s1
• InChIKey: HMQNQHZTJSXKID-OAQYLSRUSA-N
• XLogP: 6.04
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.14
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125055278) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1ccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?

The InChIKey is HMQNQHZTJSXKID-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33ClF3N3O5S/c1-21(30(40)36-24-8-6-7-9-24)37(19-22-12-15-25(43-2)16-13-22)29(39)20-38(44(41,42)26-10-4-3-5-11-26)28-18-23(31(33,34)35)14-17-27(28)32/h3-5,10-18,21,24H,6-9,19-20H2,1-2H3,(H,36,40)/t21-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 652.14 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125055278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).