4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane

C18H20FNO5S — CID 162798106

IUPAC4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane
SMILESCOc1ccc(OC2COCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H20FNO5S/c1-23-15-4-6-16(7-5-15)25-17-12-20(10-11-24-13-17)26(21,22)18-8-2-14(19)3-9-18/h2-9,17H,10-13H2,1H3
InChIKeyZDYHMIISQLNBPO-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.30
Rot. Bonds5

About 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane

4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane (PubChem CID 162798106) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane
PubChem CID162798106
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane
SMILESCOc1ccc(OC2COCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H20FNO5S/c1-23-15-4-6-16(7-5-15)25-17-12-20(10-11-24-13-17)26(21,22)18-8-2-14(19)3-9-18/h2-9,17H,10-13H2,1H3
InChIKeyZDYHMIISQLNBPO-UHFFFAOYSA-N
XLogP2.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane (CID 162798106) is 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane is COc1ccc(OC2COCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane?
The InChIKey is ZDYHMIISQLNBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-23-15-4-6-16(7-5-15)25-17-12-20(10-11-24-13-17)26(21,22)18-8-2-14(19)3-9-18/h2-9,17H,10-13H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane?
4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane has a molecular weight of 381.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane is sourced from PubChem (CID 162798106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).