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

C21H26N6O3S — CID 170565904

IUPAC4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)cc1
InChIInChI=1S/C21H26N6O3S/c22-31(29,30)18-5-3-14(4-6-18)16-9-25(10-16)20(28)26-11-21(12-26)7-17(8-21)27-13-23-19(24-27)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2,(H2,22,29,30)
InChIKeyKLTSAKSOMNSVKK-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.66
Rot. Bonds4

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

4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide (PubChem CID 170565904) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide
PubChem CID170565904
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)cc1
InChIInChI=1S/C21H26N6O3S/c22-31(29,30)18-5-3-14(4-6-18)16-9-25(10-16)20(28)26-11-21(12-26)7-17(8-21)27-13-23-19(24-27)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2,(H2,22,29,30)
InChIKeyKLTSAKSOMNSVKK-UHFFFAOYSA-N
XLogP1.66
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-(3,5-difluorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 170565613
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane
CID 174242596
N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 170565726
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[7-[(3-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
CID 170565865
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565695
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 170565595
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171533033
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 170565961
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-pyrazolo[4,5-b]pyridin-5-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565753
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533115
[(3aR,6aS)-5-[3-chloro-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171732409
2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-fluorobenzonitrile
CID 170774070

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide (CID 170565904) is 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)cc1.
What is the InChIKey of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide?
The InChIKey is KLTSAKSOMNSVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c22-31(29,30)18-5-3-14(4-6-18)16-9-25(10-16)20(28)26-11-21(12-26)7-17(8-21)27-13-23-19(24-27)15-1-2-15/h3-6,13,15-17H,1-2,7-12H2,(H2,22,29,30).
What are the key properties of 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide?
4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide has a molecular weight of 442.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 170565904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).