[10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium

C19H17F3N3O2S+ — CID 163735901

IUPAC[10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium
SMILESNC1=C(C=[NH2+])C2c3ccccc3C(C1)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/h1-8,10,17-18,23H,9,24H2/p+1
InChIKeyLDNZDOZLMSQYPD-UHFFFAOYSA-O
MW408.43 g/mol
LogP1.94
Rot. Bonds3

About [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium

[10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium (PubChem CID 163735901) has the molecular formula C19H17F3N3O2S+ and a molecular weight of 408.43 g/mol. Its IUPAC name is [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium.

Molecular Properties

Compound Name[10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium
PubChem CID163735901
Molecular FormulaC19H17F3N3O2S+
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium
SMILESNC1=C(C=[NH2+])C2c3ccccc3C(C1)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/h1-8,10,17-18,23H,9,24H2/p+1
InChIKeyLDNZDOZLMSQYPD-UHFFFAOYSA-O
XLogP1.94
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?
The IUPAC name of [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium (CID 163735901) is [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium.
What is the SMILES notation for [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?
The canonical SMILES for [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium is NC1=C(C=[NH2+])C2c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?
The InChIKey is LDNZDOZLMSQYPD-UHFFFAOYSA-O. 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/h1-8,10,17-18,23H,9,24H2/p+1.
What are the key properties of [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?
[10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium has a molecular weight of 408.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-amino-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium is sourced from PubChem (CID 163735901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).