1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane

C14H18Cl2FNO2S — CID 81451021

IUPAC1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
SMILESCC1CCCCCN1S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C14H18Cl2FNO2S/c1-10-5-3-2-4-6-18(10)21(19,20)12-7-11(9-15)14(16)13(17)8-12/h7-8,10H,2-6,9H2,1H3
InChIKeyCHBUICIUZMMXLT-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.17
Rot. Bonds3

About 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane

1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane (PubChem CID 81451021) has the molecular formula C14H18Cl2FNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane.

Molecular Properties

Compound Name1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
PubChem CID81451021
Molecular FormulaC14H18Cl2FNO2S
Molecular Weight354.27 g/mol
Exact Mass353.04
IUPAC Name1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
SMILESCC1CCCCCN1S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C14H18Cl2FNO2S/c1-10-5-3-2-4-6-18(10)21(19,20)12-7-11(9-15)14(16)13(17)8-12/h7-8,10H,2-6,9H2,1H3
InChIKeyCHBUICIUZMMXLT-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane?
The IUPAC name of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane (CID 81451021) is 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane.
What is the SMILES notation for 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane?
The canonical SMILES for 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane is CC1CCCCCN1S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane?
The InChIKey is CHBUICIUZMMXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2S/c1-10-5-3-2-4-6-18(10)21(19,20)12-7-11(9-15)14(16)13(17)8-12/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane?
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane has a molecular weight of 354.27 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane is sourced from PubChem (CID 81451021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).