3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine

C16H26N2O2S — CID 106733433

IUPAC3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC(C)S(=O)(=O)CCN1CC(C)(C)NCc2ccccc21
InChIInChI=1S/C16H26N2O2S/c1-13(2)21(19,20)10-9-18-12-16(3,4)17-11-14-7-5-6-8-15(14)18/h5-8,13,17H,9-12H2,1-4H3
InChIKeyHAMIJQXDHOUKCK-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.20
Rot. Bonds4

About 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 106733433) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID106733433
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC(C)S(=O)(=O)CCN1CC(C)(C)NCc2ccccc21
InChIInChI=1S/C16H26N2O2S/c1-13(2)21(19,20)10-9-18-12-16(3,4)17-11-14-7-5-6-8-15(14)18/h5-8,13,17H,9-12H2,1-4H3
InChIKeyHAMIJQXDHOUKCK-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909371
3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 115519184
3,3-dimethyl-1-(2-phenoxyethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 82251725
3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79910458
3,3-dimethyl-1-prop-2-enyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79907716
1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79910188
1-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-2H-quinolin-3-ol
CID 136537932
3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909931
1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733426
2,2,5,5-tetramethyl-1-(2-propan-2-ylsulfonylethyl)piperazine
CID 106732951
3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909631
3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 106733433) is 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine is CC(C)S(=O)(=O)CCN1CC(C)(C)NCc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HAMIJQXDHOUKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13(2)21(19,20)10-9-18-12-16(3,4)17-11-14-7-5-6-8-15(14)18/h5-8,13,17H,9-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 310.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 106733433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).