N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C28H28F3N3O3S — CID 122545356

About N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545356) has the molecular formula C28H28F3N3O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 122545356
• Molecular Formula: C28H28F3N3O3S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
• SMILES: CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccccc4C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C28H28F3N3O3S/c1-32-38(36,37)21-11-8-19(9-12-21)17-33-26(35)34-18-27(14-4-5-15-27)24-16-20(10-13-25(24)34)22-6-2-3-7-23(22)28(29,30)31/h2-3,6-13,16,32H,4-5,14-15,17-18H2,1H3,(H,33,35)
• InChIKey: HCMQFWOGVSMHRF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545356) is N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccccc4C(F)(F)F)ccc32)cc1.

What is the InChIKey of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is HCMQFWOGVSMHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3S/c1-32-38(36,37)21-11-8-19(9-12-21)17-33-26(35)34-18-27(14-4-5-15-27)24-16-20(10-13-25(24)34)22-6-2-3-7-23(22)28(29,30)31/h2-3,6-13,16,32H,4-5,14-15,17-18H2,1H3,(H,33,35).

What are the key properties of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?

N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).