1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane

C13H15ClF3NO2S — CID 649018

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIInChI=1S/C13H15ClF3NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyVLSJGDUOMYWSIU-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.92
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane (PubChem CID 649018) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane
PubChem CID649018
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIInChI=1S/C13H15ClF3NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2
InChIKeyVLSJGDUOMYWSIU-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-Dichloro-5-methyl-benzenesulfonyl)-azepane
CID 775470
1-(2-Chloro-5-trifluoromethyl-benzenesulfonyl)-4-methyl-piperazine
CID 24746798
1-[(4-Chlorobenzyl)sulfonyl]azepane
CID 724076
1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 697852
1-((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 697899
1-[2-Chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine
CID 801298
1-Chloro-2-[(4-methylpiperazinyl)sulfonyl]-4-(trifluoromethyl)benzene
CID 801304
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 801312
1-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 2445645
1-[2-Fluoro-5-(trifluoromethyl)phenyl]sulfonylazepane
CID 10734833
2-chloro-N-propyl-5-(trifluoromethyl)benzene-1-sulfonamide
CID 2416398
1-{[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}-4-methylpiperidine
CID 829671

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane (CID 649018) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane?
The InChIKey is VLSJGDUOMYWSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane has a molecular weight of 341.78 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane is sourced from PubChem (CID 649018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).