3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H25N3O6S — CID 42935706

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H25N3O6S/c26-21(31-14-4-12-25-20-7-2-1-6-19(20)24-22(25)27)16-8-10-18(11-9-16)32(28,29)23-15-17-5-3-13-30-17/h1-2,6-11,17,23H,3-5,12-15H2,(H,24,27)
InChIKeyQTDMPOCWPAXNPY-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.03
Rot. Bonds9

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42935706) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42935706
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H25N3O6S/c26-21(31-14-4-12-25-20-7-2-1-6-19(20)24-22(25)27)16-8-10-18(11-9-16)32(28,29)23-15-17-5-3-13-30-17/h1-2,6-11,17,23H,3-5,12-15H2,(H,24,27)
InChIKeyQTDMPOCWPAXNPY-UHFFFAOYSA-N
XLogP2.03
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43040199
(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 99799010
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
(2-amino-2-oxoethyl) 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976955
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42935706) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is QTDMPOCWPAXNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c26-21(31-14-4-12-25-20-7-2-1-6-19(20)24-22(25)27)16-8-10-18(11-9-16)32(28,29)23-15-17-5-3-13-30-17/h1-2,6-11,17,23H,3-5,12-15H2,(H,24,27).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 459.52 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42935706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).