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

C16H15F3N2O2S — CID 119975166

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCNCc2ccccc21
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)13-5-3-6-14(10-13)24(22,23)21-9-8-20-11-12-4-1-2-7-15(12)21/h1-7,10,20H,8-9,11H2
InChIKeyLIJCWVXKODALQW-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.00
Rot. Bonds2

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

1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 119975166) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID119975166
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCNCc2ccccc21
InChIInChI=1S/C16H15F3N2O2S/c17-16(18,19)13-5-3-6-14(10-13)24(22,23)21-9-8-20-11-12-4-1-2-7-15(12)21/h1-7,10,20H,8-9,11H2
InChIKeyLIJCWVXKODALQW-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

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Related Compounds

1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975170
1-(1H-pyrrol-3-ylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100439
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975194
1-(4-propan-2-ylphenyl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975256
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
CID 79095235
6-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 129278646
1-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119975212
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
6-bromo-7-chloro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991183
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16548505
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 119975166) is 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCNCc2ccccc21.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is LIJCWVXKODALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c17-16(18,19)13-5-3-6-14(10-13)24(22,23)21-9-8-20-11-12-4-1-2-7-15(12)21/h1-7,10,20H,8-9,11H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[3-(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-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 119975166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).