N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H15N3O4S2 — CID 35539040

IUPACN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)c1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H15N3O4S2/c1-8(2)12-14-15-13(21-12)16-22(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyFHGFQNQFPFJRLI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.23
Rot. Bonds4

About N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 35539040) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID35539040
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC NameN-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)c1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H15N3O4S2/c1-8(2)12-14-15-13(21-12)16-22(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyFHGFQNQFPFJRLI-UHFFFAOYSA-N
XLogP2.23
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35539045
N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 21081378
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-(5-bromo-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60784344
2-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1H-indene-5-sulfonamide;ethane
CID 143433766
4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 750627
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-(5-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110727348
N-(6-bromo-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43520660
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233

Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 35539040) is N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)c1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FHGFQNQFPFJRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-8(2)12-14-15-13(21-12)16-22(17,18)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 341.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 35539040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).