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

C17H16F4N2O4S — CID 75536857

IUPAC(6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H16F4N2O4S/c18-13-2-4-15(5-3-13)28(24,25)23-7-8-26-11-14(10-23)27-16-6-1-12(9-22-16)17(19,20)21/h1-6,9,14H,7-8,10-11H2/t14-/m1/s1
InChIKeyWRPZMJIGHPCWCQ-CQSZACIVSA-N
MW420.38 g/mol
LogP2.71
Rot. Bonds4

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

(6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (PubChem CID 75536857) has the molecular formula C17H16F4N2O4S and a molecular weight of 420.38 g/mol. Its IUPAC name is (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
PubChem CID75536857
Molecular FormulaC17H16F4N2O4S
Molecular Weight420.38 g/mol
Exact Mass420.08
IUPAC Name(6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H16F4N2O4S/c18-13-2-4-15(5-3-13)28(24,25)23-7-8-26-11-14(10-23)27-16-6-1-12(9-22-16)17(19,20)21/h1-6,9,14H,7-8,10-11H2/t14-/m1/s1
InChIKeyWRPZMJIGHPCWCQ-CQSZACIVSA-N
XLogP2.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The IUPAC name of (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (CID 75536857) is (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The canonical SMILES for (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is O=S(=O)(c1ccc(F)cc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The InChIKey is WRPZMJIGHPCWCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16F4N2O4S/c18-13-2-4-15(5-3-13)28(24,25)23-7-8-26-11-14(10-23)27-16-6-1-12(9-22-16)17(19,20)21/h1-6,9,14H,7-8,10-11H2/t14-/m1/s1.
What are the key properties of (6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
(6R)-4-(4-fluorophenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane has a molecular weight of 420.38 g/mol, XLogP of 2.71, 4 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-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is sourced from PubChem (CID 75536857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).