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N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide

C17H23N5O3S — CID 119967851

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
SMILESCn1ncnc1COc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H23N5O3S/c1-22-17(18-11-19-22)10-25-15-4-6-16(7-5-15)26(23,24)21-14-8-12-2-3-13(9-14)20-12/h4-7,11-14,20-21H,2-3,8-10H2,1H3
InChIKeyJICKOPMMOGWKML-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.96
Rot. Bonds6

About N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide (PubChem CID 119967851) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
PubChem CID119967851
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
SMILESCn1ncnc1COc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H23N5O3S/c1-22-17(18-11-19-22)10-25-15-4-6-16(7-5-15)26(23,24)21-14-8-12-2-3-13(9-14)20-12/h4-7,11-14,20-21H,2-3,8-10H2,1H3
InChIKeyJICKOPMMOGWKML-UHFFFAOYSA-N
XLogP0.96
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide (CID 119967851) is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide is Cn1ncnc1COc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3)cc1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
The InChIKey is JICKOPMMOGWKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-22-17(18-11-19-22)10-25-15-4-6-16(7-5-15)26(23,24)21-14-8-12-2-3-13(9-14)20-12/h4-7,11-14,20-21H,2-3,8-10H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide is sourced from PubChem (CID 119967851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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