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

C14H17N3O5S — CID 71806436

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCC(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H17N3O5S/c1-17-7-14(15-8-17)23(19,20)16-5-4-11(18)10-2-3-12-13(6-10)22-9-21-12/h2-3,6-8,11,16,18H,4-5,9H2,1H3
InChIKeyLGTVMOHFFFERPW-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.55
Rot. Bonds6

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

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide (PubChem CID 71806436) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide
PubChem CID71806436
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCC(O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H17N3O5S/c1-17-7-14(15-8-17)23(19,20)16-5-4-11(18)10-2-3-12-13(6-10)22-9-21-12/h2-3,6-8,11,16,18H,4-5,9H2,1H3
InChIKeyLGTVMOHFFFERPW-UHFFFAOYSA-N
XLogP0.55
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide (CID 71806436) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCC(O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is LGTVMOHFFFERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-17-7-14(15-8-17)23(19,20)16-5-4-11(18)10-2-3-12-13(6-10)22-9-21-12/h2-3,6-8,11,16,18H,4-5,9H2,1H3.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 339.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 71806436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).