N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide

C22H24F4N6O3S — CID 169105154

About N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide

N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169105154) has the molecular formula C22H24F4N6O3S and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 169105154
• Molecular Formula: C22H24F4N6O3S
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C(N1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
• InChI: InChI=1S/C22H24F4N6O3S/c23-16-5-14(22(24,25)26)3-4-17(16)36(34,35)30-15-8-31(9-15)20(33)32-10-21(11-32)6-13(7-21)19-27-18(28-29-19)12-1-2-12/h3-5,12-13,15,30H,1-2,6-11H2,(H,27,28,29)
• InChIKey: CIMOMBTUFPZJIY-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide (CID 169105154) is N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide is O=C(N1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.

What is the InChIKey of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is CIMOMBTUFPZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O3S/c23-16-5-14(22(24,25)26)3-4-17(16)36(34,35)30-15-8-31(9-15)20(33)32-10-21(11-32)6-13(7-21)19-27-18(28-29-19)12-1-2-12/h3-5,12-13,15,30H,1-2,6-11H2,(H,27,28,29).

What are the key properties of N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide?

N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-2-fluoro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169105154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).