3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane

C19H19F4NO3S — CID 121146381

IUPAC3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H19F4NO3S/c20-16-10-8-14(9-11-16)15-5-3-4-12-24(13-15)28(25,26)18-7-2-1-6-17(18)27-19(21,22)23/h1-2,6-11,15H,3-5,12-13H2
InChIKeyPVSGLXRWLWBRGN-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.68
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane

3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane (PubChem CID 121146381) has the molecular formula C19H19F4NO3S and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
PubChem CID121146381
Molecular FormulaC19H19F4NO3S
Molecular Weight417.42 g/mol
Exact Mass417.10
IUPAC Name3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H19F4NO3S/c20-16-10-8-14(9-11-16)15-5-3-4-12-24(13-15)28(25,26)18-7-2-1-6-17(18)27-19(21,22)23/h1-2,6-11,15H,3-5,12-13H2
InChIKeyPVSGLXRWLWBRGN-UHFFFAOYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
[3-(4-fluorophenyl)azepan-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 121146325
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
CID 72878133
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122258213
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584128
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane (CID 121146381) is 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane?
The InChIKey is PVSGLXRWLWBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3S/c20-16-10-8-14(9-11-16)15-5-3-4-12-24(13-15)28(25,26)18-7-2-1-6-17(18)27-19(21,22)23/h1-2,6-11,15H,3-5,12-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane?
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane has a molecular weight of 417.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane is sourced from PubChem (CID 121146381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).