3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane

C22H22FNO2S — CID 90608901

IUPAC3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FNO2S/c23-21-11-8-18(9-12-21)20-7-3-4-14-24(16-20)27(25,26)22-13-10-17-5-1-2-6-19(17)15-22/h1-2,5-6,8-13,15,20H,3-4,7,14,16H2
InChIKeyCNZUTEPYLGRMCT-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.94
Rot. Bonds3

About 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane

3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane (PubChem CID 90608901) has the molecular formula C22H22FNO2S and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
PubChem CID90608901
Molecular FormulaC22H22FNO2S
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC Name3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FNO2S/c23-21-11-8-18(9-12-21)20-7-3-4-14-24(16-20)27(25,26)22-13-10-17-5-1-2-6-19(17)15-22/h1-2,5-6,8-13,15,20H,3-4,7,14,16H2
InChIKeyCNZUTEPYLGRMCT-UHFFFAOYSA-N
XLogP4.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
(3S)-N'-(4-fluorobenzoyl)-1-naphthalen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 1446050
N'-(4-fluorobenzoyl)-1-naphthalen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 3230759
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
1-naphthalen-2-ylsulfonyl-4-phenylpiperidine
CID 4729267
(3S)-1-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)piperidine
CID 2082096
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane?
The IUPAC name of 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane (CID 90608901) is 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane.
What is the SMILES notation for 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane?
The canonical SMILES for 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane is O=S(=O)(c1ccc2ccccc2c1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane?
The InChIKey is CNZUTEPYLGRMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2S/c23-21-11-8-18(9-12-21)20-7-3-4-14-24(16-20)27(25,26)22-13-10-17-5-1-2-6-19(17)15-22/h1-2,5-6,8-13,15,20H,3-4,7,14,16H2.
What are the key properties of 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane?
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane has a molecular weight of 383.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane is sourced from PubChem (CID 90608901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).