3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

C26H27N3O5S — CID 16535085

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)ccc1C
InChIInChI=1S/C26H27N3O5S/c1-3-29(21-10-5-4-6-11-21)35(32,33)24-18-20(15-14-19(24)2)25(30)34-17-9-16-28-23-13-8-7-12-22(23)27-26(28)31/h4-8,10-15,18H,3,9,16-17H2,1-2H3,(H,27,31)
InChIKeyOFTQZVNZPPCKRT-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.10
Rot. Bonds9

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 16535085) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
PubChem CID16535085
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)ccc1C
InChIInChI=1S/C26H27N3O5S/c1-3-29(21-10-5-4-6-11-21)35(32,33)24-18-20(15-14-19(24)2)25(30)34-17-9-16-28-23-13-8-7-12-22(23)27-26(28)31/h4-8,10-15,18H,3,9,16-17H2,1-2H3,(H,27,31)
InChIKeyOFTQZVNZPPCKRT-UHFFFAOYSA-N
XLogP4.10
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.10
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 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845
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 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
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
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2715153
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502119

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (CID 16535085) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)ccc1C.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is OFTQZVNZPPCKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-3-29(21-10-5-4-6-11-21)35(32,33)24-18-20(15-14-19(24)2)25(30)34-17-9-16-28-23-13-8-7-12-22(23)27-26(28)31/h4-8,10-15,18H,3,9,16-17H2,1-2H3,(H,27,31).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 493.59 g/mol, XLogP of 4.10, 9 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-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 16535085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).