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

C21H30F2N6O3S — CID 169105360

IUPACN-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-4,4-difluorocyclohexane-1-sulfonamide
SMILESO=C(N1CC(NS(=O)(=O)C2CCC(F)(F)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C21H30F2N6O3S/c22-21(23)5-3-16(4-6-21)33(31,32)27-15-9-28(10-15)19(30)29-11-20(12-29)7-14(8-20)18-24-17(25-26-18)13-1-2-13/h13-16,27H,1-12H2,(H,24,25,26)
InChIKeyDQDOUWTZBRRSDK-UHFFFAOYSA-N
MW484.57 g/mol
LogP2.16
Rot. Bonds5

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

N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-4,4-difluorocyclohexane-1-sulfonamide (PubChem CID 169105360) has the molecular formula C21H30F2N6O3S and a molecular weight of 484.57 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]-4,4-difluorocyclohexane-1-sulfonamide.

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]-4,4-difluorocyclohexane-1-sulfonamide
PubChem CID169105360
Molecular FormulaC21H30F2N6O3S
Molecular Weight484.57 g/mol
Exact Mass484.21
IUPAC NameN-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-4,4-difluorocyclohexane-1-sulfonamide
SMILESO=C(N1CC(NS(=O)(=O)C2CCC(F)(F)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C21H30F2N6O3S/c22-21(23)5-3-16(4-6-21)33(31,32)27-15-9-28(10-15)19(30)29-11-20(12-29)7-14(8-20)18-24-17(25-26-18)13-1-2-13/h13-16,27H,1-12H2,(H,24,25,26)
InChIKeyDQDOUWTZBRRSDK-UHFFFAOYSA-N
XLogP2.16
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.16
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]-4,4-difluorocyclohexane-1-sulfonamide 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]-4,4-difluorocyclohexane-1-sulfonamide?
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]-4,4-difluorocyclohexane-1-sulfonamide (CID 169105360) is N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-4,4-difluorocyclohexane-1-sulfonamide.
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]-4,4-difluorocyclohexane-1-sulfonamide?
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]-4,4-difluorocyclohexane-1-sulfonamide is O=C(N1CC(NS(=O)(=O)C2CCC(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]-4,4-difluorocyclohexane-1-sulfonamide?
The InChIKey is DQDOUWTZBRRSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O3S/c22-21(23)5-3-16(4-6-21)33(31,32)27-15-9-28(10-15)19(30)29-11-20(12-29)7-14(8-20)18-24-17(25-26-18)13-1-2-13/h13-16,27H,1-12H2,(H,24,25,26).
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]-4,4-difluorocyclohexane-1-sulfonamide?
N-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]-4,4-difluorocyclohexane-1-sulfonamide has a molecular weight of 484.57 g/mol, XLogP of 2.16, 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]-4,4-difluorocyclohexane-1-sulfonamide is sourced from PubChem (CID 169105360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).