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

C17H15F3N2O3S — CID 2814477

IUPAC4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-11-10-16(23)21-14-4-2-3-5-15(14)22(11)26(24,25)13-8-6-12(7-9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23)
InChIKeyUOANLICOERCLRY-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.63
Rot. Bonds2

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

4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 2814477) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID2814477
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-11-10-16(23)21-14-4-2-3-5-15(14)22(11)26(24,25)13-8-6-12(7-9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23)
InChIKeyUOANLICOERCLRY-UHFFFAOYSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-N-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2474404
5-[(2,4-difluorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814935
4-[(2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]benzonitrile
CID 2814936
5-[(3-fluorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814937
N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
2-[(E)-2-[(4R)-4-methyl-
CID 121278065
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (2-piperidin-1-yl-phenyl)-amide
CID 655943
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-[4-(trifluoromethyl)phenyl]glycinamide
CID 1296417
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 2814477) is 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is UOANLICOERCLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-11-10-16(23)21-14-4-2-3-5-15(14)22(11)26(24,25)13-8-6-12(7-9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23).
What are the key properties of 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 384.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 2814477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).