7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

C17H18BrNO3S — CID 44602063

IUPAC7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESCCCCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C17H18BrNO3S/c1-2-3-10-19-12-13-6-4-5-7-15(13)22-16-11-14(18)8-9-17(16)23(19,20)21/h4-9,11H,2-3,10,12H2,1H3
InChIKeyRDCDUZIFUHABOM-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.55
Rot. Bonds3

About 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (PubChem CID 44602063) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.

Molecular Properties

Compound Name7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
PubChem CID44602063
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESCCCCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C17H18BrNO3S/c1-2-3-10-19-12-13-6-4-5-7-15(13)22-16-11-14(18)8-9-17(16)23(19,20)21/h4-9,11H,2-3,10,12H2,1H3
InChIKeyRDCDUZIFUHABOM-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-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 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The IUPAC name of 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (CID 44602063) is 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.
What is the SMILES notation for 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The canonical SMILES for 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is CCCCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The InChIKey is RDCDUZIFUHABOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-2-3-10-19-12-13-6-4-5-7-15(13)22-16-11-14(18)8-9-17(16)23(19,20)21/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide has a molecular weight of 396.31 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-11-butyl-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is sourced from PubChem (CID 44602063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).