11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one

C20H18F3N3O3S — CID 91076739

IUPAC11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one
SMILES[H]/N=C1\C(=O)C2(C)c3ccccc3C(C1CN)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-19-15-5-3-2-4-13(15)17(14(10-24)16(25)18(19)27)26(19)30(28,29)12-8-6-11(7-9-12)20(21,22)23/h2-9,14,17,25H,10,24H2,1H3/b25-16-
InChIKeyQJFHZVRZPRUJPE-XYGWBWBKSA-N
MW437.44 g/mol
LogP2.84
Rot. Bonds3

About 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one

11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one (PubChem CID 91076739) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one
PubChem CID91076739
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one
SMILES[H]/N=C1\C(=O)C2(C)c3ccccc3C(C1CN)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-19-15-5-3-2-4-13(15)17(14(10-24)16(25)18(19)27)26(19)30(28,29)12-8-6-11(7-9-12)20(21,22)23/h2-9,14,17,25H,10,24H2,1H3/b25-16-
InChIKeyQJFHZVRZPRUJPE-XYGWBWBKSA-N
XLogP2.84
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one?
The IUPAC name of 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one (CID 91076739) is 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one.
What is the SMILES notation for 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one?
The canonical SMILES for 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one is [H]/N=C1\C(=O)C2(C)c3ccccc3C(C1CN)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one?
The InChIKey is QJFHZVRZPRUJPE-XYGWBWBKSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-19-15-5-3-2-4-13(15)17(14(10-24)16(25)18(19)27)26(19)30(28,29)12-8-6-11(7-9-12)20(21,22)23/h2-9,14,17,25H,10,24H2,1H3/b25-16-.
What are the key properties of 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one?
11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one has a molecular weight of 437.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aminomethyl)-10-imino-8-methyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one is sourced from PubChem (CID 91076739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).