N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide

C14H17N3O5S — CID 71806233

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H17N3O5S/c1-14(18,10-3-4-11-12(5-10)22-9-21-11)7-16-23(19,20)13-6-17(2)8-15-13/h3-6,8,16,18H,7,9H2,1-2H3
InChIKeyPWTKZKPYFXBLGY-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.33
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide (PubChem CID 71806233) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
PubChem CID71806233
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H17N3O5S/c1-14(18,10-3-4-11-12(5-10)22-9-21-11)7-16-23(19,20)13-6-17(2)8-15-13/h3-6,8,16,18H,7,9H2,1-2H3
InChIKeyPWTKZKPYFXBLGY-UHFFFAOYSA-N
XLogP0.33
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide (CID 71806233) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is PWTKZKPYFXBLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-14(18,10-3-4-11-12(5-10)22-9-21-11)7-16-23(19,20)13-6-17(2)8-15-13/h3-6,8,16,18H,7,9H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 339.37 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 71806233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).