3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate

C19H21N3O5S — CID 2685845

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1
InChIInChI=1S/C19H21N3O5S/c1-21(2)28(25,26)15-8-5-7-14(13-15)18(23)27-12-6-11-22-17-10-4-3-9-16(17)20-19(22)24/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,24)
InChIKeyGRSVANQGTBFPHS-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.83
Rot. Bonds7

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 2685845) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
PubChem CID2685845
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1
InChIInChI=1S/C19H21N3O5S/c1-21(2)28(25,26)15-8-5-7-14(13-15)18(23)27-12-6-11-22-17-10-4-3-9-16(17)20-19(22)24/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,24)
InChIKeyGRSVANQGTBFPHS-UHFFFAOYSA-N
XLogP1.83
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535085
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
CID 2685940
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
CID 16526335
4-(dimethylsulfamoyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 110400751

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate (CID 2685845) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is GRSVANQGTBFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-21(2)28(25,26)15-8-5-7-14(13-15)18(23)27-12-6-11-22-17-10-4-3-9-16(17)20-19(22)24/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,24).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 403.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2685845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).