3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid

C15H21N3O4S — CID 3729095

IUPAC3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIInChI=1S/C15H21N3O4S/c1-4-18(5-2)23(21,22)11-6-7-13-12(10-11)16-14(17(13)3)8-9-15(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyGSFPGLYRCBMJNH-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.62
Rot. Bonds7

About 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid

3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid (PubChem CID 3729095) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
PubChem CID3729095
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIInChI=1S/C15H21N3O4S/c1-4-18(5-2)23(21,22)11-6-7-13-12(10-11)16-14(17(13)3)8-9-15(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyGSFPGLYRCBMJNH-UHFFFAOYSA-N
XLogP1.62
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-propyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4961584
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-(1-ethyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4961693

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid (CID 3729095) is 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C.
What is the InChIKey of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
The InChIKey is GSFPGLYRCBMJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-4-18(5-2)23(21,22)11-6-7-13-12(10-11)16-14(17(13)3)8-9-15(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid has a molecular weight of 339.42 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 3729095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).