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

C13H17N3O4S — CID 3852177

IUPAC3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIInChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyTYQLURJFXMSFSW-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.84
Rot. Bonds5

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

3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid (PubChem CID 3852177) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
PubChem CID3852177
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIInChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyTYQLURJFXMSFSW-UHFFFAOYSA-N
XLogP0.84
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid (CID 3852177) is 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid is CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
The InChIKey is TYQLURJFXMSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid?
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 3852177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).