2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane

C22H26FNO2S — CID 53096212

IUPAC2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCCCC1c1cccc(F)c1
InChIInChI=1S/C22H26FNO2S/c23-20-10-6-9-19(15-20)22-11-2-1-5-14-24(22)27(25,26)21-13-12-17-7-3-4-8-18(17)16-21/h6,9-10,12-13,15-16,22H,1-5,7-8,11,14H2
InChIKeyIFWXQSYVZLHGIL-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.01
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane

2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane (PubChem CID 53096212) has the molecular formula C22H26FNO2S and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
PubChem CID53096212
Molecular FormulaC22H26FNO2S
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCCCCC1c1cccc(F)c1
InChIInChI=1S/C22H26FNO2S/c23-20-10-6-9-19(15-20)22-11-2-1-5-14-24(22)27(25,26)21-13-12-17-7-3-4-8-18(17)16-21/h6,9-10,12-13,15-16,22H,1-5,7-8,11,14H2
InChIKeyIFWXQSYVZLHGIL-UHFFFAOYSA-N
XLogP5.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51855630
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 92502904
(2S)-2-(2-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51856369
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 68846672

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The IUPAC name of 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane (CID 53096212) is 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The canonical SMILES for 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCCCC1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The InChIKey is IFWXQSYVZLHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2S/c23-20-10-6-9-19(15-20)22-11-2-1-5-14-24(22)27(25,26)21-13-12-17-7-3-4-8-18(17)16-21/h6,9-10,12-13,15-16,22H,1-5,7-8,11,14H2.
What are the key properties of 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane has a molecular weight of 387.52 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane is sourced from PubChem (CID 53096212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).