oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate

C13H16ClNO5S — CID 65379651

IUPACoxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
SMILESCc1c(Cl)cc(C(=O)OCC2CCCO2)cc1S(N)(=O)=O
InChIInChI=1S/C13H16ClNO5S/c1-8-11(14)5-9(6-12(8)21(15,17)18)13(16)20-7-10-3-2-4-19-10/h5-6,10H,2-4,7H2,1H3,(H2,15,17,18)
InChIKeyNIYQANUAFKUPDJ-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.63
Rot. Bonds4

About oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate

oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate (PubChem CID 65379651) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
PubChem CID65379651
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Nameoxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
SMILESCc1c(Cl)cc(C(=O)OCC2CCCO2)cc1S(N)(=O)=O
InChIInChI=1S/C13H16ClNO5S/c1-8-11(14)5-9(6-12(8)21(15,17)18)13(16)20-7-10-3-2-4-19-10/h5-6,10H,2-4,7H2,1H3,(H2,15,17,18)
InChIKeyNIYQANUAFKUPDJ-UHFFFAOYSA-N
XLogP1.63
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.63
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
3-chloro-4-methyl-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 65374560
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
oxolan-2-ylmethyl 2,6-dichloropyridine-4-carboxylate
CID 63841492
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
oxolan-2-ylmethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721262
oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65375844
oxolan-2-ylmethyl 2-chloropyridine-4-carboxylate
CID 60704497
cyclopentylmethyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81292391
3-chloro-4-methyl-5-sulfamoylbenzoyl chloride
CID 21394744
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
CID 88611400

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate (CID 65379651) is oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate is Cc1c(Cl)cc(C(=O)OCC2CCCO2)cc1S(N)(=O)=O.
What is the InChIKey of oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate?
The InChIKey is NIYQANUAFKUPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-11(14)5-9(6-12(8)21(15,17)18)13(16)20-7-10-3-2-4-19-10/h5-6,10H,2-4,7H2,1H3,(H2,15,17,18).
What are the key properties of oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate?
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate has a molecular weight of 333.79 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65379651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).