1-(3-ethoxy-4-fluorophenyl)sulfonylazepane

C14H20FNO3S — CID 935230

IUPAC1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
SMILESCCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIInChI=1S/C14H20FNO3S/c1-2-19-14-11-12(7-8-13(14)15)20(17,18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3
InChIKeyZCRHTRDFEQDRIU-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.79
Rot. Bonds4

About 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane

1-(3-ethoxy-4-fluorophenyl)sulfonylazepane (PubChem CID 935230) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
PubChem CID935230
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
SMILESCCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIInChI=1S/C14H20FNO3S/c1-2-19-14-11-12(7-8-13(14)15)20(17,18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3
InChIKeyZCRHTRDFEQDRIU-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(3-ethoxy-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 934597
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
N-(2-ethoxyphenyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3585656
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
1-(4-fluoro-3-propan-2-ylphenyl)sulfonylpiperidine
CID 167493867
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane?
The IUPAC name of 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane (CID 935230) is 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane.
What is the SMILES notation for 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane?
The canonical SMILES for 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane is CCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F.
What is the InChIKey of 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane?
The InChIKey is ZCRHTRDFEQDRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-2-19-14-11-12(7-8-13(14)15)20(17,18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane?
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane has a molecular weight of 301.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-fluorophenyl)sulfonylazepane is sourced from PubChem (CID 935230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).