3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide

C18H20N8O2S — CID 164607355

IUPAC3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CNC(C2)C3)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C18H20N8O2S/c1-11-2-3-13(29(27,28)25-18-5-12(6-18)22-8-18)4-14(11)15-7-21-16(19)17(24-15)26-10-20-9-23-26/h2-4,7,9-10,12,22,25H,5-6,8H2,1H3,(H2,19,21)
InChIKeyONOZIQWRZIZKTC-UHFFFAOYSA-N
MW412.48 g/mol
LogP0.40
Rot. Bonds5

About 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide

3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide (PubChem CID 164607355) has the molecular formula C18H20N8O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
PubChem CID164607355
Molecular FormulaC18H20N8O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CNC(C2)C3)cc1-c1cnc(N)c(-n2cncn2)n1
InChIInChI=1S/C18H20N8O2S/c1-11-2-3-13(29(27,28)25-18-5-12(6-18)22-8-18)4-14(11)15-7-21-16(19)17(24-15)26-10-20-9-23-26/h2-4,7,9-10,12,22,25H,5-6,8H2,1H3,(H2,19,21)
InChIKeyONOZIQWRZIZKTC-UHFFFAOYSA-N
XLogP0.40
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide (CID 164607355) is 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC23CNC(C2)C3)cc1-c1cnc(N)c(-n2cncn2)n1.
What is the InChIKey of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide?
The InChIKey is ONOZIQWRZIZKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S/c1-11-2-3-13(29(27,28)25-18-5-12(6-18)22-8-18)4-14(11)15-7-21-16(19)17(24-15)26-10-20-9-23-26/h2-4,7,9-10,12,22,25H,5-6,8H2,1H3,(H2,19,21).
What are the key properties of 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 164607355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).