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

C13H14N2O4S2 — CID 3242238

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C13H14N2O4S2/c1-9-15-10(8-20-9)7-14-21(16,17)11-2-3-12-13(6-11)19-5-4-18-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyKAFDVYVBTSWLOP-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.70
Rot. Bonds4

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 3242238) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID3242238
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C13H14N2O4S2/c1-9-15-10(8-20-9)7-14-21(16,17)11-2-3-12-13(6-11)19-5-4-18-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyKAFDVYVBTSWLOP-UHFFFAOYSA-N
XLogP1.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 3242238) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KAFDVYVBTSWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-9-15-10(8-20-9)7-14-21(16,17)11-2-3-12-13(6-11)19-5-4-18-12/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 326.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 3242238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).