(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H14F6N2O4S — CID 155911654

IUPAC(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C15H14F6N2O4S/c16-14(17,18)9-1-10(15(19,20)21)3-12(2-9)28(25,26)23-4-8-6-27-7-11(5-23)22-13(8)24/h1-3,8,11H,4-7H2,(H,22,24)/t8-,11+/m1/s1
InChIKeyBCAAUIDQMCUNJL-KCJUWKMLSA-N
MW432.34 g/mol
LogP1.86
Rot. Bonds2

About (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155911654) has the molecular formula C15H14F6N2O4S and a molecular weight of 432.34 g/mol. Its IUPAC name is (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155911654
Molecular FormulaC15H14F6N2O4S
Molecular Weight432.34 g/mol
Exact Mass432.06
IUPAC Name(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C15H14F6N2O4S/c16-14(17,18)9-1-10(15(19,20)21)3-12(2-9)28(25,26)23-4-8-6-27-7-11(5-23)22-13(8)24/h1-3,8,11H,4-7H2,(H,22,24)/t8-,11+/m1/s1
InChIKeyBCAAUIDQMCUNJL-KCJUWKMLSA-N
XLogP1.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155911654) is (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is BCAAUIDQMCUNJL-KCJUWKMLSA-N. The full InChI is InChI=1S/C15H14F6N2O4S/c16-14(17,18)9-1-10(15(19,20)21)3-12(2-9)28(25,26)23-4-8-6-27-7-11(5-23)22-13(8)24/h1-3,8,11H,4-7H2,(H,22,24)/t8-,11+/m1/s1.
What are the key properties of (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 432.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).