(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

C16H25NO4S — CID 75367723

IUPAC(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCC(C)CN1CCOC[C@H](Oc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H25NO4S/c1-13(2)10-17-8-9-20-12-15(11-17)21-14-4-6-16(7-5-14)22(3,18)19/h4-7,13,15H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyQYRWJILZQLMHCF-OAHLLOKOSA-N
MW327.45 g/mol
LogP1.83
Rot. Bonds5

About (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (PubChem CID 75367723) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
PubChem CID75367723
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCC(C)CN1CCOC[C@H](Oc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H25NO4S/c1-13(2)10-17-8-9-20-12-15(11-17)21-14-4-6-16(7-5-14)22(3,18)19/h4-7,13,15H,8-12H2,1-3H3/t15-/m1/s1
InChIKeyQYRWJILZQLMHCF-OAHLLOKOSA-N
XLogP1.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The IUPAC name of (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (CID 75367723) is (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The canonical SMILES for (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is CC(C)CN1CCOC[C@H](Oc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The InChIKey is QYRWJILZQLMHCF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-13(2)10-17-8-9-20-12-15(11-17)21-14-4-6-16(7-5-14)22(3,18)19/h4-7,13,15H,8-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane has a molecular weight of 327.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is sourced from PubChem (CID 75367723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).