4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide

C18H24N6O2S — CID 54582478

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1n[nH]c(C2CCC2)n1)c1cnccc1NC1CC2CCC1C2
InChIInChI=1S/C18H24N6O2S/c25-27(26,24-18-21-17(22-23-18)12-2-1-3-12)16-10-19-7-6-14(16)20-15-9-11-4-5-13(15)8-11/h6-7,10-13,15H,1-5,8-9H2,(H,19,20)(H2,21,22,23,24)
InChIKeyCWSNZLKGGODPSS-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.87
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide

4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide (PubChem CID 54582478) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide
PubChem CID54582478
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1n[nH]c(C2CCC2)n1)c1cnccc1NC1CC2CCC1C2
InChIInChI=1S/C18H24N6O2S/c25-27(26,24-18-21-17(22-23-18)12-2-1-3-12)16-10-19-7-6-14(16)20-15-9-11-4-5-13(15)8-11/h6-7,10-13,15H,1-5,8-9H2,(H,19,20)(H2,21,22,23,24)
InChIKeyCWSNZLKGGODPSS-UHFFFAOYSA-N
XLogP2.87
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide (CID 54582478) is 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide is O=S(=O)(Nc1n[nH]c(C2CCC2)n1)c1cnccc1NC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide?
The InChIKey is CWSNZLKGGODPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c25-27(26,24-18-21-17(22-23-18)12-2-1-3-12)16-10-19-7-6-14(16)20-15-9-11-4-5-13(15)8-11/h6-7,10-13,15H,1-5,8-9H2,(H,19,20)(H2,21,22,23,24).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide?
4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide has a molecular weight of 388.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 54582478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).