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

C23H27F3N6O3S — CID 169104431

IUPACN-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H27F3N6O3S/c24-23(25,26)17-3-5-18(6-4-17)36(34,35)27-9-14-10-31(11-14)21(33)32-12-22(13-32)7-16(8-22)20-28-19(29-30-20)15-1-2-15/h3-6,14-16,27H,1-2,7-13H2,(H,28,29,30)
InChIKeyZYDPDFNVEQCGON-UHFFFAOYSA-N
MW524.57 g/mol
LogP2.91
Rot. Bonds6

About N-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 169104431) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 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]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID169104431
Molecular FormulaC23H27F3N6O3S
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC NameN-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C23H27F3N6O3S/c24-23(25,26)17-3-5-18(6-4-17)36(34,35)27-9-14-10-31(11-14)21(33)32-12-22(13-32)7-16(8-22)20-28-19(29-30-20)15-1-2-15/h3-6,14-16,27H,1-2,7-13H2,(H,28,29,30)
InChIKeyZYDPDFNVEQCGON-UHFFFAOYSA-N
XLogP2.91
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 169104431) is N-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]methyl]-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]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(N1CC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)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]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZYDPDFNVEQCGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c24-23(25,26)17-3-5-18(6-4-17)36(34,35)27-9-14-10-31(11-14)21(33)32-12-22(13-32)7-16(8-22)20-28-19(29-30-20)15-1-2-15/h3-6,14-16,27H,1-2,7-13H2,(H,28,29,30).
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]methyl]-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]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 524.57 g/mol, XLogP of 2.91, 6 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]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169104431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).