3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid

C16H21N3O5S — CID 3845746

IUPAC3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C16H21N3O5S/c1-2-19-14-4-3-12(25(22,23)18-7-9-24-10-8-18)11-13(14)17-15(19)5-6-16(20)21/h3-4,11H,2,5-10H2,1H3,(H,20,21)
InChIKeyRZPZGHAHMZPQCP-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.09
Rot. Bonds6

About 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid

3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid (PubChem CID 3845746) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
PubChem CID3845746
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
SMILESCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C16H21N3O5S/c1-2-19-14-4-3-12(25(22,23)18-7-9-24-10-8-18)11-13(14)17-15(19)5-6-16(20)21/h3-4,11H,2,5-10H2,1H3,(H,20,21)
InChIKeyRZPZGHAHMZPQCP-UHFFFAOYSA-N
XLogP1.09
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-ol
CID 2400480
2-(chloromethyl)-1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole
CID 3713514
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid (CID 3845746) is 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid is CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid?
The InChIKey is RZPZGHAHMZPQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-2-19-14-4-3-12(25(22,23)18-7-9-24-10-8-18)11-13(14)17-15(19)5-6-16(20)21/h3-4,11H,2,5-10H2,1H3,(H,20,21).
What are the key properties of 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid?
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid has a molecular weight of 367.43 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 3845746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).