1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C14H22N2O2S — CID 103815443

IUPAC1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCS(=O)(=O)CCN1CCNCc2ccccc21
InChIInChI=1S/C14H22N2O2S/c1-2-10-19(17,18)11-9-16-8-7-15-12-13-5-3-4-6-14(13)16/h3-6,15H,2,7-12H2,1H3
InChIKeyIGZPXZWAEDUAEQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.42
Rot. Bonds5

About 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 103815443) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID103815443
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCS(=O)(=O)CCN1CCNCc2ccccc21
InChIInChI=1S/C14H22N2O2S/c1-2-10-19(17,18)11-9-16-8-7-15-12-13-5-3-4-6-14(13)16/h3-6,15H,2,7-12H2,1H3
InChIKeyIGZPXZWAEDUAEQ-UHFFFAOYSA-N
XLogP1.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013
N,N-dipropyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101007
N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
CID 63101501
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101352
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol
CID 63100698
5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione
CID 119921166
N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101493
N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101418

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 103815443) is 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCS(=O)(=O)CCN1CCNCc2ccccc21.
What is the InChIKey of 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is IGZPXZWAEDUAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-2-10-19(17,18)11-9-16-8-7-15-12-13-5-3-4-6-14(13)16/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 282.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 103815443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).