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

C14H19N3O4S — CID 3694700

IUPAC3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyWTLSVINLKZXZDI-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.32
Rot. Bonds6

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

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid (PubChem CID 3694700) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid
PubChem CID3694700
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyWTLSVINLKZXZDI-UHFFFAOYSA-N
XLogP1.32
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.32
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-ethylbenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid (CID 3694700) is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid is CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid?
The InChIKey is WTLSVINLKZXZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid?
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 3694700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).