1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine

C13H18N2O2S — CID 82008003

IUPAC1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESCS(=O)(=O)c1cccc2c1NCCCN2C1CC1
InChIInChI=1S/C13H18N2O2S/c1-18(16,17)12-5-2-4-11-13(12)14-8-3-9-15(11)10-6-7-10/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyJWNNOLVRJNWXSX-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.87
Rot. Bonds2

About 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine

1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 82008003) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID82008003
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESCS(=O)(=O)c1cccc2c1NCCCN2C1CC1
InChIInChI=1S/C13H18N2O2S/c1-18(16,17)12-5-2-4-11-13(12)14-8-3-9-15(11)10-6-7-10/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyJWNNOLVRJNWXSX-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine (CID 82008003) is 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine is CS(=O)(=O)c1cccc2c1NCCCN2C1CC1.
What is the InChIKey of 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is JWNNOLVRJNWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18(16,17)12-5-2-4-11-13(12)14-8-3-9-15(11)10-6-7-10/h2,4-5,10,14H,3,6-9H2,1H3.
What are the key properties of 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine?
1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 266.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 82008003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).