4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride

C13H15ClFNO4S — CID 82749000

IUPAC4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)N(C)C2CCOC2)c1F
InChIInChI=1S/C13H15ClFNO4S/c1-8-5-10(21(14,18)19)6-11(12(8)15)13(17)16(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyQVKNNIYAWPSJBS-UHFFFAOYSA-N
MW335.78 g/mol
LogP1.92
Rot. Bonds3

About 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride

4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 82749000) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID82749000
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)N(C)C2CCOC2)c1F
InChIInChI=1S/C13H15ClFNO4S/c1-8-5-10(21(14,18)19)6-11(12(8)15)13(17)16(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyQVKNNIYAWPSJBS-UHFFFAOYSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749001
4-bromo-3-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82744577
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 81479311
2-fluoro-N-methyl-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 82744457
3-bromo-N,2-dimethyl-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 82749448
2-fluoro-N-methyl-N-(oxolan-3-yl)-4-sulfamoylbenzamide
CID 82749561
4-amino-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82740644
4-fluoro-3-methyl-5-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 81478255
2-fluoro-N-methyl-N-(oxolan-3-yl)-3-(trifluoromethyl)benzamide
CID 79885803
2-fluoro-4-hydroxy-N-methyl-N-(oxolan-3-yl)benzamide
CID 104929947
2-bromo-4-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947672
4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 78997229

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride (CID 82749000) is 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(=O)N(C)C2CCOC2)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is QVKNNIYAWPSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-8-5-10(21(14,18)19)6-11(12(8)15)13(17)16(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 335.78 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 82749000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).