1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H26N2O2S — CID 79907103

IUPAC1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCCS(C)(=O)=O)c2ccccc2CN1
InChIInChI=1S/C16H26N2O2S/c1-3-7-15-13-18(10-6-11-21(2,19)20)16-9-5-4-8-14(16)12-17-15/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3
InChIKeyLAOHKMAKFZCCGX-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.20
Rot. Bonds6

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

1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907103) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907103
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCCS(C)(=O)=O)c2ccccc2CN1
InChIInChI=1S/C16H26N2O2S/c1-3-7-15-13-18(10-6-11-21(2,19)20)16-9-5-4-8-14(16)12-17-15/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3
InChIKeyLAOHKMAKFZCCGX-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907103) is 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(CCCS(C)(=O)=O)c2ccccc2CN1.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is LAOHKMAKFZCCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-7-15-13-18(10-6-11-21(2,19)20)16-9-5-4-8-14(16)12-17-15/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3.
What are the key properties of 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 310.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).