1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine

C17H17F3N2O2S — CID 91911944

IUPAC1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C17H17F3N2O2S/c1-21-11-4-12-22(16-6-3-2-5-15(16)21)25(23,24)14-9-7-13(8-10-14)17(18,19)20/h2-3,5-10H,4,11-12H2,1H3
InChIKeyPEIOJYKYPGFCRW-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.74
Rot. Bonds2

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

1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 91911944) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID91911944
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C17H17F3N2O2S/c1-21-11-4-12-22(16-6-3-2-5-15(16)21)25(23,24)14-9-7-13(8-10-14)17(18,19)20/h2-3,5-10H,4,11-12H2,1H3
InChIKeyPEIOJYKYPGFCRW-UHFFFAOYSA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 91911944) is 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is CN1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is PEIOJYKYPGFCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-21-11-4-12-22(16-6-3-2-5-15(16)21)25(23,24)14-9-7-13(8-10-14)17(18,19)20/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine?
1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 370.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 91911944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).