1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

C17H20FNO2S2 — CID 22586829

IUPAC1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1C1CCCCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H20FNO2S2/c1-13-10-12-22-17(13)15-8-3-2-6-11-19(15)23(20,21)16-9-5-4-7-14(16)18/h4-5,7,9-10,12,15H,2-3,6,8,11H2,1H3
InChIKeyOKSOQKJUNGJWKV-UHFFFAOYSA-N
MW353.48 g/mol
LogP4.50
Rot. Bonds3

About 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane

1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (PubChem CID 22586829) has the molecular formula C17H20FNO2S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
PubChem CID22586829
Molecular FormulaC17H20FNO2S2
Molecular Weight353.48 g/mol
Exact Mass353.09
IUPAC Name1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1C1CCCCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H20FNO2S2/c1-13-10-12-22-17(13)15-8-3-2-6-11-19(15)23(20,21)16-9-5-4-7-14(16)18/h4-5,7,9-10,12,15H,2-3,6,8,11H2,1H3
InChIKeyOKSOQKJUNGJWKV-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane (CID 22586829) is 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is Cc1ccsc1C1CCCCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is OKSOQKJUNGJWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S2/c1-13-10-12-22-17(13)15-8-3-2-6-11-19(15)23(20,21)16-9-5-4-7-14(16)18/h4-5,7,9-10,12,15H,2-3,6,8,11H2,1H3.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane?
1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 353.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 22586829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).