1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H26N2O2S — CID 106733426

IUPAC1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCS(=O)(=O)CCN1CC(C(C)C)NCc2ccccc21
InChIInChI=1S/C16H26N2O2S/c1-4-21(19,20)10-9-18-12-15(13(2)3)17-11-14-7-5-6-8-16(14)18/h5-8,13,15,17H,4,9-12H2,1-3H3
InChIKeyMWWDGQZCEUYXRI-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.06
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 106733426) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID106733426
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCS(=O)(=O)CCN1CC(C(C)C)NCc2ccccc21
InChIInChI=1S/C16H26N2O2S/c1-4-21(19,20)10-9-18-12-15(13(2)3)17-11-14-7-5-6-8-16(14)18/h5-8,13,15,17H,4,9-12H2,1-3H3
InChIKeyMWWDGQZCEUYXRI-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909631
3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79910140
3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104650333
1-[(3-bromothiophen-2-yl)methyl]-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908822
1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907103
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815443
3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 106733433
3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909359
1-(3-propan-2-ylsulfonylpropyl)-3,4-dihydro-2H-quinolin-3-ol
CID 136537932
3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458896

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 106733426) is 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCS(=O)(=O)CCN1CC(C(C)C)NCc2ccccc21.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is MWWDGQZCEUYXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-21(19,20)10-9-18-12-15(13(2)3)17-11-14-7-5-6-8-16(14)18/h5-8,13,15,17H,4,9-12H2,1-3H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 310.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 106733426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).