1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone

C14H18FNO2S — CID 63793169

IUPAC1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccccc1F)N1CCCCCC1
InChIInChI=1S/C14H18FNO2S/c15-12-7-3-4-8-13(12)19(18)11-14(17)16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyPPALWDQPPPEJFN-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.34
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone

1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone (PubChem CID 63793169) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone
PubChem CID63793169
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccccc1F)N1CCCCCC1
InChIInChI=1S/C14H18FNO2S/c15-12-7-3-4-8-13(12)19(18)11-14(17)16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyPPALWDQPPPEJFN-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 80549334
1-cyclopropyl-2-(2-fluorophenyl)sulfinylethanone
CID 64635571
N-cyclohexyl-2-(2-fluorophenyl)sulfinylacetamide
CID 63792281
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81191414
N-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942414
5-(2-oxo-2-piperidin-1-ylethyl)sulfinylfuran-2-carboxylic acid
CID 63944401
9-(2-fluorophenyl)-1-piperidin-1-ylnonan-1-one
CID 171353148
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-fluorophenyl)acetamide
CID 113170791
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone (CID 63793169) is 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone is O=C(CS(=O)c1ccccc1F)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone?
The InChIKey is PPALWDQPPPEJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-12-7-3-4-8-13(12)19(18)11-14(17)16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-11H2.
What are the key properties of 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone?
1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone has a molecular weight of 283.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone is sourced from PubChem (CID 63793169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).