2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide

C27H27ClF3N3O3S — CID 43895066

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide (PubChem CID 43895066) has the molecular formula C27H27ClF3N3O3S and a molecular weight of 566.05 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
• PubChem CID: 43895066
• Molecular Formula: C27H27ClF3N3O3S
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.14
• IUPAC Name: 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCc3ccccc32)c2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H27ClF3N3O3S/c1-19-7-10-22(11-8-19)38(36,37)34(21-9-12-24(28)23(17-21)27(29,30)31)18-26(35)32-14-4-15-33-16-13-20-5-2-3-6-25(20)33/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,32,35)
• InChIKey: CPODCKWULNAYRL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide (CID 43895066) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCc3ccccc32)c2ccc(Cl)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

The InChIKey is CPODCKWULNAYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O3S/c1-19-7-10-22(11-8-19)38(36,37)34(21-9-12-24(28)23(17-21)27(29,30)31)18-26(35)32-14-4-15-33-16-13-20-5-2-3-6-25(20)33/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,32,35).

What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide?

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide has a molecular weight of 566.05 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide is sourced from PubChem (CID 43895066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).