2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide

C13H17ClFNO3S — CID 102920042

IUPAC2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H17ClFNO3S/c1-16(12-4-6-19-7-5-12)20(17,18)13-8-11(15)3-2-10(13)9-14/h2-3,8,12H,4-7,9H2,1H3
InChIKeyOORBKYMAWLGALV-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.36
Rot. Bonds4

About 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide

2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 102920042) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID102920042
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H17ClFNO3S/c1-16(12-4-6-19-7-5-12)20(17,18)13-8-11(15)3-2-10(13)9-14/h2-3,8,12H,4-7,9H2,1H3
InChIKeyOORBKYMAWLGALV-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-N,2-dimethyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905232
4-(Chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
CID 28347549
4-(4-Fluoro-2-methylphenyl)sulfonyl-3-methylmorpholine
CID 47171417
N-(3-chloropropyl)-5-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 55186121
2-(Chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
CID 55186124
2-(Chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63396741
N-(3-chloropropyl)-4-fluoro-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 63396893
2-(2-Chloroethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397025
2-(2-Chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397027
3-(Chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
3-(Chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397619
N-(2-chloro-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 63400416

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 102920042) is 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide is CN(C1CCOCC1)S(=O)(=O)c1cc(F)ccc1CCl.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is OORBKYMAWLGALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-16(12-4-6-19-7-5-12)20(17,18)13-8-11(15)3-2-10(13)9-14/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 102920042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).