2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H37ClF3N3O5S — CID 133261341

About 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133261341) has the molecular formula C37H37ClF3N3O5S and a molecular weight of 728.23 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133261341
• Molecular Formula: C37H37ClF3N3O5S
• Molecular Weight: 728.23 g/mol
• Exact Mass: 727.21
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C37H37ClF3N3O5S/c1-49-30-16-10-13-27(21-30)24-43(34(22-26-11-4-2-5-12-26)36(46)42-29-14-8-9-15-29)35(45)25-44(50(47,48)31-17-6-3-7-18-31)33-23-28(37(39,40)41)19-20-32(33)38/h2-7,10-13,16-21,23,29,34H,8-9,14-15,22,24-25H2,1H3,(H,42,46)
• InChIKey: GZJVRLSRYORJEF-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.23
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133261341) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is GZJVRLSRYORJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF3N3O5S/c1-49-30-16-10-13-27(21-30)24-43(34(22-26-11-4-2-5-12-26)36(46)42-29-14-8-9-15-29)35(45)25-44(50(47,48)31-17-6-3-7-18-31)33-23-28(37(39,40)41)19-20-32(33)38/h2-7,10-13,16-21,23,29,34H,8-9,14-15,22,24-25H2,1H3,(H,42,46).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 728.23 g/mol, XLogP of 7.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133261341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).