(6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane

C13H17F3N2O4S — CID 75367639

IUPAC(6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCCS(=O)(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H17F3N2O4S/c1-2-23(19,20)18-5-6-21-9-11(8-18)22-12-4-3-10(7-17-12)13(14,15)16/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyAHPHOAOJDSVURK-LLVKDONJSA-N
MW354.35 g/mol
LogP1.53
Rot. Bonds4

About (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane

(6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (PubChem CID 75367639) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
PubChem CID75367639
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCCS(=O)(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H17F3N2O4S/c1-2-23(19,20)18-5-6-21-9-11(8-18)22-12-4-3-10(7-17-12)13(14,15)16/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyAHPHOAOJDSVURK-LLVKDONJSA-N
XLogP1.53
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The IUPAC name of (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (CID 75367639) is (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The canonical SMILES for (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is CCS(=O)(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The InChIKey is AHPHOAOJDSVURK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-2-23(19,20)18-5-6-21-9-11(8-18)22-12-4-3-10(7-17-12)13(14,15)16/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
(6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane has a molecular weight of 354.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethylsulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is sourced from PubChem (CID 75367639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).