N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H18N4O4S — CID 53166665

IUPACN-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccn2c(C3CCC3)nnc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N4O4S/c23-27(24,13-6-7-15-16(11-13)26-10-9-25-15)21-14-5-2-8-22-17(12-3-1-4-12)19-20-18(14)22/h2,5-8,11-12,21H,1,3-4,9-10H2
InChIKeySYIJNNDMPSQLPW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.57
Rot. Bonds4

About N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 53166665) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID53166665
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccn2c(C3CCC3)nnc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N4O4S/c23-27(24,13-6-7-15-16(11-13)26-10-9-25-15)21-14-5-2-8-22-17(12-3-1-4-12)19-20-18(14)22/h2,5-8,11-12,21H,1,3-4,9-10H2
InChIKeySYIJNNDMPSQLPW-UHFFFAOYSA-N
XLogP2.57
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 53166665) is N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccn2c(C3CCC3)nnc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is SYIJNNDMPSQLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-27(24,13-6-7-15-16(11-13)26-10-9-25-15)21-14-5-2-8-22-17(12-3-1-4-12)19-20-18(14)22/h2,5-8,11-12,21H,1,3-4,9-10H2.
What are the key properties of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 386.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 53166665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).