N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide

C12H13N3O4S — CID 2811636

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C12H13N3O4S/c1-15-7-12(13-8-15)20(16,17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6-8,14H,4-5H2,1H3
InChIKeyNWCXUWPPSMGLFH-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.99
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide (PubChem CID 2811636) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide
PubChem CID2811636
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C12H13N3O4S/c1-15-7-12(13-8-15)20(16,17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6-8,14H,4-5H2,1H3
InChIKeyNWCXUWPPSMGLFH-UHFFFAOYSA-N
XLogP0.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide (CID 2811636) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide?
The InChIKey is NWCXUWPPSMGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-15-7-12(13-8-15)20(16,17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6-8,14H,4-5H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide has a molecular weight of 295.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 2811636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).