2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane

C19H22FNO3S — CID 53096130

IUPAC2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2c2cccc(F)c2)cc1
InChIInChI=1S/C19H22FNO3S/c1-24-17-9-11-18(12-10-17)25(22,23)21-13-4-2-3-8-19(21)15-6-5-7-16(20)14-15/h5-7,9-12,14,19H,2-4,8,13H2,1H3
InChIKeyNGXFMHKBHLOOKH-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.14
Rot. Bonds4

About 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane

2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane (PubChem CID 53096130) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
PubChem CID53096130
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2c2cccc(F)c2)cc1
InChIInChI=1S/C19H22FNO3S/c1-24-17-9-11-18(12-10-17)25(22,23)21-13-4-2-3-8-19(21)15-6-5-7-16(20)14-15/h5-7,9-12,14,19H,2-4,8,13H2,1H3
InChIKeyNGXFMHKBHLOOKH-UHFFFAOYSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 53096212
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane?
The IUPAC name of 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane (CID 53096130) is 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane?
The canonical SMILES for 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane is COc1ccc(S(=O)(=O)N2CCCCCC2c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane?
The InChIKey is NGXFMHKBHLOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-24-17-9-11-18(12-10-17)25(22,23)21-13-4-2-3-8-19(21)15-6-5-7-16(20)14-15/h5-7,9-12,14,19H,2-4,8,13H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane?
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane has a molecular weight of 363.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane is sourced from PubChem (CID 53096130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).