2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride

C12H12Cl2FNO4S — CID 65372295

IUPAC2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NC1CCOCC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C12H12Cl2FNO4S/c13-9-6-10(15)8(5-11(9)21(14,18)19)12(17)16-7-1-3-20-4-2-7/h5-7H,1-4H2,(H,16,17)
InChIKeyNHIDOQGRMYWNBV-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.32
Rot. Bonds3

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

2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65372295) has the molecular formula C12H12Cl2FNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65372295
Molecular FormulaC12H12Cl2FNO4S
Molecular Weight356.20 g/mol
Exact Mass354.98
IUPAC Name2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NC1CCOCC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C12H12Cl2FNO4S/c13-9-6-10(15)8(5-11(9)21(14,18)19)12(17)16-7-1-3-20-4-2-7/h5-7H,1-4H2,(H,16,17)
InChIKeyNHIDOQGRMYWNBV-UHFFFAOYSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
CID 65371146
2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65397219
3-fluoro-2-methyl-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
CID 65370571
2,4-dichloro-5-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367352
2-bromo-5-(cyclopentylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367755
5-chloro-2-fluoro-3-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80714550
2-chloro-5-(cyclopentylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372080
5-bromo-2-fluoro-N-(oxan-4-yl)benzamide
CID 43610272
4-amino-2-chloro-N-(oxan-4-yl)benzamide;hydrochloride
CID 119724858
3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
CID 65366757
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
2-chloro-6-fluoro-N-(oxan-4-yl)benzamide
CID 110726834

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride (CID 65372295) is 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride is O=C(NC1CCOCC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is NHIDOQGRMYWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO4S/c13-9-6-10(15)8(5-11(9)21(14,18)19)12(17)16-7-1-3-20-4-2-7/h5-7H,1-4H2,(H,16,17).
What are the key properties of 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride?
2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 356.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65372295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).