5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C13H18BrNO2S — CID 84646356

IUPAC5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(C(C)(C)C)N2
InChIInChI=1S/C13H18BrNO2S/c1-8-5-9(14)12-10(6-8)18(16,17)7-11(15-12)13(2,3)4/h5-6,11,15H,7H2,1-4H3
InChIKeyZVXHQXXBIZGPSZ-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.37
Rot. Bonds

About 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84646356) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84646356
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(C(C)(C)C)N2
InChIInChI=1S/C13H18BrNO2S/c1-8-5-9(14)12-10(6-8)18(16,17)7-11(15-12)13(2,3)4/h5-6,11,15H,7H2,1-4H3
InChIKeyZVXHQXXBIZGPSZ-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-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-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 84646356) is 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is Cc1cc(Br)c2c(c1)S(=O)(=O)CC(C(C)(C)C)N2.
What is the InChIKey of 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is ZVXHQXXBIZGPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-8-5-9(14)12-10(6-8)18(16,17)7-11(15-12)13(2,3)4/h5-6,11,15H,7H2,1-4H3.
What are the key properties of 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 332.26 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84646356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).