3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid

C12H15N3O4S — CID 4961693

IUPAC3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C12H15N3O4S/c1-2-15-10-4-3-8(20(13,18)19)7-9(10)14-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,13,18,19)
InChIKeyIUQLTHCWGBTHMQ-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.72
Rot. Bonds5

About 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid

3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid (PubChem CID 4961693) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
PubChem CID4961693
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C12H15N3O4S/c1-2-15-10-4-3-8(20(13,18)19)7-9(10)14-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,13,18,19)
InChIKeyIUQLTHCWGBTHMQ-UHFFFAOYSA-N
XLogP0.72
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid (CID 4961693) is 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid is CCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
The InChIKey is IUQLTHCWGBTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-2-15-10-4-3-8(20(13,18)19)7-9(10)14-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,13,18,19).
What are the key properties of 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 4961693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).