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

C18H27N3O4S — CID 5057093

IUPAC3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid
SMILESCCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
InChIKeyNYWAELKLKKYXFV-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.88
Rot. Bonds10

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

3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid (PubChem CID 5057093) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid
PubChem CID5057093
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid
SMILESCCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
InChIKeyNYWAELKLKKYXFV-UHFFFAOYSA-N
XLogP2.88
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.88
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-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
3-(1-ethyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
CID 4961693
N,1-Diethyl-2-methyl-5-benzimidazole-sulfonamide
CID 274129

Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid (CID 5057093) is 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid is CCCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is NYWAELKLKKYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23).
What are the key properties of 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid?
3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 5057093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).