4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane

C13H17ClFNO3S — CID 81435742

IUPAC4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
SMILESCc1cc(S(=O)(=O)N2CCCOCC2)cc(CCl)c1F
InChIInChI=1S/C13H17ClFNO3S/c1-10-7-12(8-11(9-14)13(10)15)20(17,18)16-3-2-5-19-6-4-16/h7-8H,2-6,9H2,1H3
InChIKeyMMCTZGWKUPZQGP-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.28
Rot. Bonds3

About 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane

4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane (PubChem CID 81435742) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
PubChem CID81435742
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
SMILESCc1cc(S(=O)(=O)N2CCCOCC2)cc(CCl)c1F
InChIInChI=1S/C13H17ClFNO3S/c1-10-7-12(8-11(9-14)13(10)15)20(17,18)16-3-2-5-19-6-4-16/h7-8H,2-6,9H2,1H3
InChIKeyMMCTZGWKUPZQGP-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.28
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

1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 81427431
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
CID 81435413
(2-fluoro-3-methyl-5-thiomorpholin-4-ylsulfonylphenyl)methanol
CID 81435732
4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 81452514
[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 81428280
N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 81452348
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanamine
CID 28716694

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane?
The IUPAC name of 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane (CID 81435742) is 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane.
What is the SMILES notation for 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane?
The canonical SMILES for 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane is Cc1cc(S(=O)(=O)N2CCCOCC2)cc(CCl)c1F.
What is the InChIKey of 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane?
The InChIKey is MMCTZGWKUPZQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-10-7-12(8-11(9-14)13(10)15)20(17,18)16-3-2-5-19-6-4-16/h7-8H,2-6,9H2,1H3.
What are the key properties of 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane?
4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane has a molecular weight of 321.80 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane is sourced from PubChem (CID 81435742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).