2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride

C13H16ClNO4S — CID 80716250

IUPAC2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)NC2CCOC2)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H16ClNO4S/c1-8-5-10(6-12(9(8)2)20(14,17)18)13(16)15-11-3-4-19-7-11/h5-6,11H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyQFHSSUPWWNWYOH-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.75
Rot. Bonds3

About 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride

2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 80716250) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID80716250
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)NC2CCOC2)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H16ClNO4S/c1-8-5-10(6-12(9(8)2)20(14,17)18)13(16)15-11-3-4-19-7-11/h5-6,11H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyQFHSSUPWWNWYOH-UHFFFAOYSA-N
XLogP1.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyclopropylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367549
3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
CID 65370571
5-(cyclohexylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367157
3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80716247
4-chloro-N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80715003
4-bromo-3-fluoro-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 80716129
5-chloro-2-fluoro-3-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80714550
2-methyl-5-(oxan-3-ylcarbamoyl)furan-3-sulfonyl chloride
CID 65397430
4-ethyl-N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80715253
3-methyl-N-(oxolan-3-yl)-5-piperidin-4-ylbenzamide
CID 165436167
2-(ethylamino)-6-methyl-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 113379136
2-methyl-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 139360784

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 80716250) is 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride is Cc1cc(C(=O)NC2CCOC2)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is QFHSSUPWWNWYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-5-10(6-12(9(8)2)20(14,17)18)13(16)15-11-3-4-19-7-11/h5-6,11H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 80716250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).