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

C37H36Cl2F3N3O4S — CID 133177295

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

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177295) has the molecular formula C37H36Cl2F3N3O4S and a molecular weight of 746.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133177295
• Molecular Formula: C37H36Cl2F3N3O4S
• Molecular Weight: 746.68 g/mol
• Exact Mass: 745.18
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H36Cl2F3N3O4S/c38-29-14-10-13-27(21-29)24-44(34(22-26-11-4-1-5-12-26)36(47)43-30-15-6-2-7-16-30)35(46)25-45(50(48,49)31-17-8-3-9-18-31)33-23-28(37(40,41)42)19-20-32(33)39/h1,3-5,8-14,17-21,23,30,34H,2,6-7,15-16,22,24-25H2,(H,43,47)
• InChIKey: WSMTYDXGEZUWLM-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.68
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177295) is 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

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

The InChIKey is WSMTYDXGEZUWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2F3N3O4S/c38-29-14-10-13-27(21-29)24-44(34(22-26-11-4-1-5-12-26)36(47)43-30-15-6-2-7-16-30)35(46)25-45(50(48,49)31-17-8-3-9-18-31)33-23-28(37(40,41)42)19-20-32(33)39/h1,3-5,8-14,17-21,23,30,34H,2,6-7,15-16,22,24-25H2,(H,43,47).

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

2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 746.68 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).