N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H16N4O4S — CID 47064994

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N4O4S/c1-2-17-9-14-16-13(17)8-15-22(18,19)10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyKVRGTHCADCORQO-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.55
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 47064994) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID47064994
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N4O4S/c1-2-17-9-14-16-13(17)8-15-22(18,19)10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyKVRGTHCADCORQO-UHFFFAOYSA-N
XLogP0.55
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-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

Related Compounds

N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
1-acetyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60539648
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35603405
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 72896644
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 126812606
5-chloro-6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 136574867

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 47064994) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KVRGTHCADCORQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-2-17-9-14-16-13(17)8-15-22(18,19)10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7,9,15H,2,5-6,8H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 324.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 47064994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).