5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide

C13H18BrNO3S — CID 25011645

IUPAC5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-2-12-10-18-7-8-19(16,17)15(12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3
InChIKeyHDDGVIWDJLLOKU-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.39
Rot. Bonds3

About 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide

5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011645) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011645
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1ccccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-2-12-10-18-7-8-19(16,17)15(12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3
InChIKeyHDDGVIWDJLLOKU-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide 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 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide (CID 25011645) is 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide is CCC1COCCS(=O)(=O)N1Cc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is HDDGVIWDJLLOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-2-12-10-18-7-8-19(16,17)15(12)9-11-5-3-4-6-13(11)14/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 348.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).