3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide

C12H16F3N3O2S — CID 107388807

IUPAC3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
SMILESCC1CN(S(=O)(=O)NCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C12H16F3N3O2S/c1-9-7-18(21(19,20)17-8-12(13,14)15)11-5-3-2-4-10(11)6-16-9/h2-5,9,16-17H,6-8H2,1H3
InChIKeyRNZAXIYLJHEIMZ-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.38
Rot. Bonds3

About 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide

3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide (PubChem CID 107388807) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
PubChem CID107388807
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
SMILESCC1CN(S(=O)(=O)NCC(F)(F)F)c2ccccc2CN1
InChIInChI=1S/C12H16F3N3O2S/c1-9-7-18(21(19,20)17-8-12(13,14)15)11-5-3-2-4-10(11)6-16-9/h2-5,9,16-17H,6-8H2,1H3
InChIKeyRNZAXIYLJHEIMZ-UHFFFAOYSA-N
XLogP1.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide with MolForge

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Related Compounds

3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774
methyl 2-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)sulfonyl]acetate
CID 107388768
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388759
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
(3S)-3-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
CID 104978203
N-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 110416315
1-(1,2-dimethylindol-3-yl)sulfonyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 128846377
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909367
(2S)-1-(2,2,2-trifluoroethylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104977885
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide
CID 114803243

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The IUPAC name of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide (CID 107388807) is 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide.
What is the SMILES notation for 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The canonical SMILES for 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide is CC1CN(S(=O)(=O)NCC(F)(F)F)c2ccccc2CN1.
What is the InChIKey of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The InChIKey is RNZAXIYLJHEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-9-7-18(21(19,20)17-8-12(13,14)15)11-5-3-2-4-10(11)6-16-9/h2-5,9,16-17H,6-8H2,1H3.
What are the key properties of 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide has a molecular weight of 323.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide is sourced from PubChem (CID 107388807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).