(3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C20H22BrFN2O3S — CID 23851716

IUPAC(3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCCN(C(=O)c3cccc(Br)c3F)CC2)cc1
InChIInChI=1S/C20H22BrFN2O3S/c1-28(26,27)16-8-6-15(7-9-16)14-23-10-3-11-24(13-12-23)20(25)17-4-2-5-18(21)19(17)22/h2,4-9H,3,10-14H2,1H3
InChIKeyCNEVPTKWDRNZTM-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.34
Rot. Bonds4

About (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone

(3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 23851716) has the molecular formula C20H22BrFN2O3S and a molecular weight of 469.38 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID23851716
Molecular FormulaC20H22BrFN2O3S
Molecular Weight469.38 g/mol
Exact Mass468.05
IUPAC Name(3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCCN(C(=O)c3cccc(Br)c3F)CC2)cc1
InChIInChI=1S/C20H22BrFN2O3S/c1-28(26,27)16-8-6-15(7-9-16)14-23-10-3-11-24(13-12-23)20(25)17-4-2-5-18(21)19(17)22/h2,4-9H,3,10-14H2,1H3
InChIKeyCNEVPTKWDRNZTM-UHFFFAOYSA-N
XLogP3.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 23851716) is (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone is CS(=O)(=O)c1ccc(CN2CCCN(C(=O)c3cccc(Br)c3F)CC2)cc1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is CNEVPTKWDRNZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O3S/c1-28(26,27)16-8-6-15(7-9-16)14-23-10-3-11-24(13-12-23)20(25)17-4-2-5-18(21)19(17)22/h2,4-9H,3,10-14H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 469.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23851716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).