N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide

C12H13N3O4S — CID 2811504

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C12H13N3O4S/c1-15-6-12(13-7-15)20(16,17)14-5-9-2-3-10-11(4-9)19-8-18-10/h2-4,6-7,14H,5,8H2,1H3
InChIKeyKYHBXFNZCZBDQY-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.63
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 2811504) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide
PubChem CID2811504
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C12H13N3O4S/c1-15-6-12(13-7-15)20(16,17)14-5-9-2-3-10-11(4-9)19-8-18-10/h2-4,6-7,14H,5,8H2,1H3
InChIKeyKYHBXFNZCZBDQY-UHFFFAOYSA-N
XLogP0.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide (CID 2811504) is N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is KYHBXFNZCZBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-15-6-12(13-7-15)20(16,17)14-5-9-2-3-10-11(4-9)19-8-18-10/h2-4,6-7,14H,5,8H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 295.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 2811504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).