4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane

C13H16Cl2FNO3S — CID 81452514

IUPAC4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)c2cc(F)c(Cl)c(CCl)c2)CCCO1
InChIInChI=1S/C13H16Cl2FNO3S/c1-9-8-17(3-2-4-20-9)21(18,19)11-5-10(7-14)13(15)12(16)6-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyAWEKPLBLOPSXGJ-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.02
Rot. Bonds3

About 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane

4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane (PubChem CID 81452514) has the molecular formula C13H16Cl2FNO3S and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
PubChem CID81452514
Molecular FormulaC13H16Cl2FNO3S
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)c2cc(F)c(Cl)c(CCl)c2)CCCO1
InChIInChI=1S/C13H16Cl2FNO3S/c1-9-8-17(3-2-4-20-9)21(18,19)11-5-10(7-14)13(15)12(16)6-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyAWEKPLBLOPSXGJ-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.02
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-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine
CID 81450841
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
CID 64608037
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
CID 81451021
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 81457130
[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
CID 81451955
[2-fluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 55171349
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
CID 81435742

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane (CID 81452514) is 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane is CC1CN(S(=O)(=O)c2cc(F)c(Cl)c(CCl)c2)CCCO1.
What is the InChIKey of 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane?
The InChIKey is AWEKPLBLOPSXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO3S/c1-9-8-17(3-2-4-20-9)21(18,19)11-5-10(7-14)13(15)12(16)6-11/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane?
4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane has a molecular weight of 356.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methyl-1,4-oxazepane is sourced from PubChem (CID 81452514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).