oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate

C13H16ClNO5S — CID 42915424

IUPACoxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC2CCCO2)ccc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-15-21(17,18)12-7-9(4-5-11(12)14)13(16)20-8-10-3-2-6-19-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyWVAQNHBIVVHDQZ-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.58
Rot. Bonds5

About oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate

oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 42915424) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID42915424
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Nameoxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC2CCCO2)ccc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-15-21(17,18)12-7-9(4-5-11(12)14)13(16)20-8-10-3-2-6-19-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyWVAQNHBIVVHDQZ-UHFFFAOYSA-N
XLogP1.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331722
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55476140
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate (CID 42915424) is oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC2CCCO2)ccc1Cl.
What is the InChIKey of oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is WVAQNHBIVVHDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-15-21(17,18)12-7-9(4-5-11(12)14)13(16)20-8-10-3-2-6-19-10/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate?
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 333.79 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 42915424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).