N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H19N5O4S2 — CID 6489535

IUPACN-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCn1c(CNS(=O)(=O)c2ccc3c(c2)OCCO3)nnc1SCc1cccnc1
InChIInChI=1S/C18H19N5O4S2/c1-23-17(21-22-18(23)28-12-13-3-2-6-19-10-13)11-20-29(24,25)14-4-5-15-16(9-14)27-8-7-26-15/h2-6,9-10,20H,7-8,11-12H2,1H3
InChIKeyDVSKZBIMCKINTJ-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.75
Rot. Bonds7

About N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 6489535) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID6489535
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC NameN-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCn1c(CNS(=O)(=O)c2ccc3c(c2)OCCO3)nnc1SCc1cccnc1
InChIInChI=1S/C18H19N5O4S2/c1-23-17(21-22-18(23)28-12-13-3-2-6-19-10-13)11-20-29(24,25)14-4-5-15-16(9-14)27-8-7-26-15/h2-6,9-10,20H,7-8,11-12H2,1H3
InChIKeyDVSKZBIMCKINTJ-UHFFFAOYSA-N
XLogP1.75
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178731
N-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112983088
7-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758904
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47064994
N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 6489588
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 43811310
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
CID 55574764
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
2,2-dimethyl-N-(pyridin-3-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
CID 100553515
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 6492763
N-[2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110320750
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110730433

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 6489535) is N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cn1c(CNS(=O)(=O)c2ccc3c(c2)OCCO3)nnc1SCc1cccnc1.
What is the InChIKey of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DVSKZBIMCKINTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-23-17(21-22-18(23)28-12-13-3-2-6-19-10-13)11-20-29(24,25)14-4-5-15-16(9-14)27-8-7-26-15/h2-6,9-10,20H,7-8,11-12H2,1H3.
What are the key properties of N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 433.52 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 6489535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).