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

C13H18N2O2S — CID 64989312

IUPAC1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(CC1CC1)N1CCNCc2ccccc21
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-5-6-11)15-8-7-14-9-12-3-1-2-4-13(12)15/h1-4,11,14H,5-10H2
InChIKeyREBBHNQNZASFBC-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.34
Rot. Bonds3

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

1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 64989312) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID64989312
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=S(=O)(CC1CC1)N1CCNCc2ccccc21
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-5-6-11)15-8-7-14-9-12-3-1-2-4-13(12)15/h1-4,11,14H,5-10H2
InChIKeyREBBHNQNZASFBC-UHFFFAOYSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 64989312) is 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is O=S(=O)(CC1CC1)N1CCNCc2ccccc21.
What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is REBBHNQNZASFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17,10-11-5-6-11)15-8-7-14-9-12-3-1-2-4-13(12)15/h1-4,11,14H,5-10H2.
What are the key properties of 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 266.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 64989312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).