N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide

C11H11N3O4S — CID 5308055

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1cnc[nH]1
InChIInChI=1S/C11H11N3O4S/c15-19(16,11-5-12-6-13-11)14-4-8-1-2-9-10(3-8)18-7-17-9/h1-3,5-6,14H,4,7H2,(H,12,13)
InChIKeyNHWQHWIPNYBPDI-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.62
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide (PubChem CID 5308055) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide
PubChem CID5308055
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1cnc[nH]1
InChIInChI=1S/C11H11N3O4S/c15-19(16,11-5-12-6-13-11)14-4-8-1-2-9-10(3-8)18-7-17-9/h1-3,5-6,14H,4,7H2,(H,12,13)
InChIKeyNHWQHWIPNYBPDI-UHFFFAOYSA-N
XLogP0.62
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide (CID 5308055) is N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1cnc[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide?
The InChIKey is NHWQHWIPNYBPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c15-19(16,11-5-12-6-13-11)14-4-8-1-2-9-10(3-8)18-7-17-9/h1-3,5-6,14H,4,7H2,(H,12,13).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide has a molecular weight of 281.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 5308055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).