(Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine

C19H16F3N3O2S — CID 162601469

IUPAC(Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine
SMILES[H]/N=C1\CC2c3ccccc3[C@H](\C1=C\N)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)11-5-7-12(8-6-11)28(26,27)25-17-9-16(24)15(10-23)18(25)14-4-2-1-3-13(14)17/h1-8,10,17-18,24H,9,23H2/b15-10+,24-16+/t17?,18-/m1/s1
InChIKeyUOMUPFXVSHUYPB-MVEKIBTHSA-N
MW407.42 g/mol
LogP3.76
Rot. Bonds2

About (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine

(Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine (PubChem CID 162601469) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine.

Molecular Properties

Compound Name(Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine
PubChem CID162601469
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name(Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine
SMILES[H]/N=C1\CC2c3ccccc3[C@H](\C1=C\N)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)11-5-7-12(8-6-11)28(26,27)25-17-9-16(24)15(10-23)18(25)14-4-2-1-3-13(14)17/h1-8,10,17-18,24H,9,23H2/b15-10+,24-16+/t17?,18-/m1/s1
InChIKeyUOMUPFXVSHUYPB-MVEKIBTHSA-N
XLogP3.76
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine?
The IUPAC name of (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine (CID 162601469) is (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine.
What is the SMILES notation for (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine?
The canonical SMILES for (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine is [H]/N=C1\CC2c3ccccc3[C@H](\C1=C\N)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine?
The InChIKey is UOMUPFXVSHUYPB-MVEKIBTHSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c20-19(21,22)11-5-7-12(8-6-11)28(26,27)25-17-9-16(24)15(10-23)18(25)14-4-2-1-3-13(14)17/h1-8,10,17-18,24H,9,23H2/b15-10+,24-16+/t17?,18-/m1/s1.
What are the key properties of (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine?
(Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine has a molecular weight of 407.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(8R)-10-imino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-ylidene]methanamine is sourced from PubChem (CID 162601469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).