3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride

C13H15ClFNO4S — CID 65370571

IUPAC3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(F)cc(C(=O)NC2CCOCC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15ClFNO4S/c1-8-11(15)6-9(7-12(8)21(14,18)19)13(17)16-10-2-4-20-5-3-10/h6-7,10H,2-5H2,1H3,(H,16,17)
InChIKeyLIMHDYBAUMOWIB-UHFFFAOYSA-N
MW335.78 g/mol
LogP1.97
Rot. Bonds3

About 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride

3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370571) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370571
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(F)cc(C(=O)NC2CCOCC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15ClFNO4S/c1-8-11(15)6-9(7-12(8)21(14,18)19)13(17)16-10-2-4-20-5-3-10/h6-7,10H,2-5H2,1H3,(H,16,17)
InChIKeyLIMHDYBAUMOWIB-UHFFFAOYSA-N
XLogP1.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80716250
5-(cyclopropylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367549
3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80716247
4-(ethylamino)-3,5-difluoro-N-(oxan-4-yl)benzamide
CID 63184878
5-(cyclohexylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367157
4-chloro-2-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
CID 65371146
2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
CID 65372295
3-(cyclobutylcarbamoyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65397012
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
4-bromo-3-fluoro-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 80716129
2,3-dichloro-5-(cyclopropylcarbamoyl)benzenesulfonyl chloride
CID 65368290
3-amino-N-cyclopentyl-5-fluoro-4-methylbenzamide
CID 60861850

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride (CID 65370571) is 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride is Cc1c(F)cc(C(=O)NC2CCOCC2)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is LIMHDYBAUMOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-8-11(15)6-9(7-12(8)21(14,18)19)13(17)16-10-2-4-20-5-3-10/h6-7,10H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 335.78 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).