1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane

C13H19BrN2O2S — CID 43162521

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
SMILESO=S(=O)(CCN1CCCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2S/c14-12-2-4-13(5-3-12)19(17,18)11-10-16-8-1-6-15-7-9-16/h2-5,15H,1,6-11H2
InChIKeyXZDYUMREWCTUAA-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.52
Rot. Bonds4

About 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane

1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane (PubChem CID 43162521) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
PubChem CID43162521
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
SMILESO=S(=O)(CCN1CCCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2S/c14-12-2-4-13(5-3-12)19(17,18)11-10-16-8-1-6-15-7-9-16/h2-5,15H,1,6-11H2
InChIKeyXZDYUMREWCTUAA-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid
CID 58754957
[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]methanol
CID 60642353
(3R)-1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-ol
CID 94156277
4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 16582642
1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37404700
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124779737
4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119402390
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
CID 9305070
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane (CID 43162521) is 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane is O=S(=O)(CCN1CCCNCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane?
The InChIKey is XZDYUMREWCTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-12-2-4-13(5-3-12)19(17,18)11-10-16-8-1-6-15-7-9-16/h2-5,15H,1,6-11H2.
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane?
1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane has a molecular weight of 347.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane is sourced from PubChem (CID 43162521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).