2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C20H22BrFN2O4S — CID 38838607

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C20H22BrFN2O4S/c1-15-3-6-17(7-4-15)29(26,27)24-10-2-9-23(11-12-24)20(25)14-28-19-8-5-16(22)13-18(19)21/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQBOQUZQDYBAAMK-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.20
Rot. Bonds5

About 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 38838607) has the molecular formula C20H22BrFN2O4S and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID38838607
Molecular FormulaC20H22BrFN2O4S
Molecular Weight485.38 g/mol
Exact Mass484.05
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1
InChIInChI=1S/C20H22BrFN2O4S/c1-15-3-6-17(7-4-15)29(26,27)24-10-2-9-23(11-12-24)20(25)14-28-19-8-5-16(22)13-18(19)21/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQBOQUZQDYBAAMK-UHFFFAOYSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 17494249
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55929141

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 38838607) is 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(F)cc3Br)CC2)cc1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is QBOQUZQDYBAAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O4S/c1-15-3-6-17(7-4-15)29(26,27)24-10-2-9-23(11-12-24)20(25)14-28-19-8-5-16(22)13-18(19)21/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 485.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 38838607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).