(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

C12H17NO4S — CID 77059090

IUPAC(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCS(=O)(=O)c1ccc(O[C@@H]2CNCCOC2)cc1
InChIInChI=1S/C12H17NO4S/c1-18(14,15)12-4-2-10(3-5-12)17-11-8-13-6-7-16-9-11/h2-5,11,13H,6-9H2,1H3/t11-/m1/s1
InChIKeySZSFGBSJCMXRFJ-LLVKDONJSA-N
MW271.34 g/mol
LogP0.46
Rot. Bonds3

About (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (PubChem CID 77059090) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
PubChem CID77059090
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCS(=O)(=O)c1ccc(O[C@@H]2CNCCOC2)cc1
InChIInChI=1S/C12H17NO4S/c1-18(14,15)12-4-2-10(3-5-12)17-11-8-13-6-7-16-9-11/h2-5,11,13H,6-9H2,1H3/t11-/m1/s1
InChIKeySZSFGBSJCMXRFJ-LLVKDONJSA-N
XLogP0.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The IUPAC name of (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (CID 77059090) is (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.
What is the SMILES notation for (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The canonical SMILES for (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is CS(=O)(=O)c1ccc(O[C@@H]2CNCCOC2)cc1.
What is the InChIKey of (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The InChIKey is SZSFGBSJCMXRFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(14,15)12-4-2-10(3-5-12)17-11-8-13-6-7-16-9-11/h2-5,11,13H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
(6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane has a molecular weight of 271.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is sourced from PubChem (CID 77059090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).