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

C19H22FNO2S — CID 95078895

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO2S/c1-15-6-8-16(9-7-15)19-5-3-2-4-14-21(19)24(22,23)18-12-10-17(20)11-13-18/h6-13,19H,2-5,14H2,1H3/t19-/m0/s1
InChIKeyJHBWCEAOFOYLFE-IBGZPJMESA-N
MW347.46 g/mol
LogP4.44
Rot. Bonds3

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

(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane (PubChem CID 95078895) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
PubChem CID95078895
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO2S/c1-15-6-8-16(9-7-15)19-5-3-2-4-14-21(19)24(22,23)18-12-10-17(20)11-13-18/h6-13,19H,2-5,14H2,1H3/t19-/m0/s1
InChIKeyJHBWCEAOFOYLFE-IBGZPJMESA-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 ≤ 500347.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
(2R)-2-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 51856541
2,4-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682677
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502804
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95079257
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923
N-[4-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 32681927
4-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 42938535

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane (CID 95078895) is (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane is Cc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
The InChIKey is JHBWCEAOFOYLFE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-15-6-8-16(9-7-15)19-5-3-2-4-14-21(19)24(22,23)18-12-10-17(20)11-13-18/h6-13,19H,2-5,14H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane?
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane has a molecular weight of 347.46 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 (2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane is sourced from PubChem (CID 95078895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).