(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane

C14H20FNO5S — CID 75367821

IUPAC(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane
SMILESCOCCO[C@H]1COCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H20FNO5S/c1-19-8-9-21-13-10-16(6-7-20-11-13)22(17,18)14-4-2-12(15)3-5-14/h2-5,13H,6-11H2,1H3/t13-/m1/s1
InChIKeyCQVOMZCLRUEIHL-CYBMUJFWSA-N
MW333.38 g/mol
LogP0.88
Rot. Bonds6

About (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane

(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane (PubChem CID 75367821) has the molecular formula C14H20FNO5S and a molecular weight of 333.38 g/mol. Its IUPAC name is (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane
PubChem CID75367821
Molecular FormulaC14H20FNO5S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane
SMILESCOCCO[C@H]1COCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H20FNO5S/c1-19-8-9-21-13-10-16(6-7-20-11-13)22(17,18)14-4-2-12(15)3-5-14/h2-5,13H,6-11H2,1H3/t13-/m1/s1
InChIKeyCQVOMZCLRUEIHL-CYBMUJFWSA-N
XLogP0.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)sulfonyl-6-phenylmethoxy-1,4-oxazepane
CID 162795674
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
4-(4-chlorophenyl)sulfonyl-6-phenoxy-1,4-oxazepane
CID 162906955
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41060186
3-[(4-fluorophenyl)methoxy]-1-(4-methylphenyl)sulfonylpiperidine
CID 46029113
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane?
The IUPAC name of (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane (CID 75367821) is (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane?
The canonical SMILES for (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane is COCCO[C@H]1COCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane?
The InChIKey is CQVOMZCLRUEIHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20FNO5S/c1-19-8-9-21-13-10-16(6-7-20-11-13)22(17,18)14-4-2-12(15)3-5-14/h2-5,13H,6-11H2,1H3/t13-/m1/s1.
What are the key properties of (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane?
(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane has a molecular weight of 333.38 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane is sourced from PubChem (CID 75367821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).