1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane

C19H22FNO2S — CID 53096117

IUPAC1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
SMILESCc1cccc(C2CCCCCN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO2S/c1-15-6-5-7-16(14-15)19-8-3-2-4-13-21(19)24(22,23)18-11-9-17(20)10-12-18/h5-7,9-12,14,19H,2-4,8,13H2,1H3
InChIKeyUVBWLVWORGDJGR-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.44
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane

1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane (PubChem CID 53096117) has the molecular formula C19H22FNO2S and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
PubChem CID53096117
Molecular FormulaC19H22FNO2S
Molecular Weight347.45 g/mol
Exact Mass347.14
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
SMILESCc1cccc(C2CCCCCN2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO2S/c1-15-6-5-7-16(14-15)19-8-3-2-4-13-21(19)24(22,23)18-11-9-17(20)10-12-18/h5-7,9-12,14,19H,2-4,8,13H2,1H3
InChIKeyUVBWLVWORGDJGR-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 68846672
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane (CID 53096117) is 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane is Cc1cccc(C2CCCCCN2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
The InChIKey is UVBWLVWORGDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-15-6-5-7-16(14-15)19-8-3-2-4-13-21(19)24(22,23)18-11-9-17(20)10-12-18/h5-7,9-12,14,19H,2-4,8,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane?
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane has a molecular weight of 347.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane is sourced from PubChem (CID 53096117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).