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

C18H19F3N2O5S — CID 75367642

IUPAC(6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCOc1ccc(S(=O)(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C18H19F3N2O5S/c1-26-14-3-5-16(6-4-14)29(24,25)23-8-9-27-12-15(11-23)28-17-7-2-13(10-22-17)18(19,20)21/h2-7,10,15H,8-9,11-12H2,1H3/t15-/m1/s1
InChIKeyLSKAKALZXUUUSN-OAHLLOKOSA-N
MW432.42 g/mol
LogP2.58
Rot. Bonds5

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

(6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (PubChem CID 75367642) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
PubChem CID75367642
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Name(6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCOc1ccc(S(=O)(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C18H19F3N2O5S/c1-26-14-3-5-16(6-4-14)29(24,25)23-8-9-27-12-15(11-23)28-17-7-2-13(10-22-17)18(19,20)21/h2-7,10,15H,8-9,11-12H2,1H3/t15-/m1/s1
InChIKeyLSKAKALZXUUUSN-OAHLLOKOSA-N
XLogP2.58
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The IUPAC name of (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (CID 75367642) is (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.
What is the SMILES notation for (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The canonical SMILES for (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is COc1ccc(S(=O)(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1.
What is the InChIKey of (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The InChIKey is LSKAKALZXUUUSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-26-14-3-5-16(6-4-14)29(24,25)23-8-9-27-12-15(11-23)28-17-7-2-13(10-22-17)18(19,20)21/h2-7,10,15H,8-9,11-12H2,1H3/t15-/m1/s1.
What are the key properties of (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
(6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane has a molecular weight of 432.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(4-methoxyphenyl)sulfonyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is sourced from PubChem (CID 75367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).