1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H15F3N2O2S — CID 119975170

IUPAC1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCNCc2ccccc21
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)13-5-7-14(8-6-13)24(22,23)21-10-9-20-11-12-3-1-2-4-15(12)21/h1-8,20H,9-11H2
InChIKeyAJROIKOXAMWKRX-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.00
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 119975170) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID119975170
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCNCc2ccccc21
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)13-5-7-14(8-6-13)24(22,23)21-10-9-20-11-12-3-1-2-4-15(12)21/h1-8,20H,9-11H2
InChIKeyAJROIKOXAMWKRX-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine 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 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 119975170) is 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCNCc2ccccc21.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is AJROIKOXAMWKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c17-16(18,19)13-5-7-14(8-6-13)24(22,23)21-10-9-20-11-12-3-1-2-4-15(12)21/h1-8,20H,9-11H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 356.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 119975170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).