7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine

C17H19BrN2O3S — CID 18422590

IUPAC7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2NCC1COc1ccccc1
InChIInChI=1S/C17H19BrN2O3S/c1-24(21,22)20-11-13-9-14(18)7-8-17(13)19-10-15(20)12-23-16-5-3-2-4-6-16/h2-9,15,19H,10-12H2,1H3
InChIKeyQRZTWJRPAINKSD-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.08
Rot. Bonds4

About 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine

7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 18422590) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID18422590
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2NCC1COc1ccccc1
InChIInChI=1S/C17H19BrN2O3S/c1-24(21,22)20-11-13-9-14(18)7-8-17(13)19-10-15(20)12-23-16-5-3-2-4-6-16/h2-9,15,19H,10-12H2,1H3
InChIKeyQRZTWJRPAINKSD-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 18422590) is 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine is CS(=O)(=O)N1Cc2cc(Br)ccc2NCC1COc1ccccc1.
What is the InChIKey of 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QRZTWJRPAINKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-24(21,22)20-11-13-9-14(18)7-8-17(13)19-10-15(20)12-23-16-5-3-2-4-6-16/h2-9,15,19H,10-12H2,1H3.
What are the key properties of 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 411.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methylsulfonyl-3-(phenoxymethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 18422590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).