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

C13H17N3O4S — CID 4961584

IUPAC3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C13H17N3O4S/c1-2-7-16-11-4-3-9(21(14,19)20)8-10(11)15-12(16)5-6-13(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,14,19,20)
InChIKeyODHYOZKMIDLFGM-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.11
Rot. Bonds6

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

3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid (PubChem CID 4961584) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
PubChem CID4961584
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
SMILESCCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C13H17N3O4S/c1-2-7-16-11-4-3-9(21(14,19)20)8-10(11)15-12(16)5-6-13(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,14,19,20)
InChIKeyODHYOZKMIDLFGM-UHFFFAOYSA-N
XLogP1.11
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3845746
3-(1-butyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4868364
3-(5-(dimethylsulfamoyl)-1-methyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 3852177
3-[1-butyl-5-(dimethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 4386570
3-[1-butyl-5-(diethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 5057093
3-[1-propyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 5178559
Oryzalin metabolite OR-14
CID 101913340
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846
3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3250549
3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3694700
3-[5-(diethylsulfamoyl)-1-methyl-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3729095
3-(1-ethyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4961693

Frequently Asked Questions

What is the IUPAC name of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid (CID 4961584) is 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid is CCCn1c(CCC(=O)O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
The InChIKey is ODHYOZKMIDLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-7-16-11-4-3-9(21(14,19)20)8-10(11)15-12(16)5-6-13(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,14,19,20).
What are the key properties of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid?
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 4961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).