6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine

C20H23BrN2O3S — CID 22446485

IUPAC6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(C2=NS(=O)(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-22-12-4-2-3-5-13-26-17-9-6-15(7-10-17)20-18-11-8-16(21)14-19(18)27(24,25)23-20/h6-11,14,22H,2-5,12-13H2,1H3
InChIKeyRWKRZJOOJYJUNF-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.15
Rot. Bonds9

About 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine

6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine (PubChem CID 22446485) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine
PubChem CID22446485
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(C2=NS(=O)(=O)c3cc(Br)ccc32)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-22-12-4-2-3-5-13-26-17-9-6-15(7-10-17)20-18-11-8-16(21)14-19(18)27(24,25)23-20/h6-11,14,22H,2-5,12-13H2,1H3
InChIKeyRWKRZJOOJYJUNF-UHFFFAOYSA-N
XLogP4.15
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine 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 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine (CID 22446485) is 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc(C2=NS(=O)(=O)c3cc(Br)ccc32)cc1.
What is the InChIKey of 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine?
The InChIKey is RWKRZJOOJYJUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-22-12-4-2-3-5-13-26-17-9-6-15(7-10-17)20-18-11-8-16(21)14-19(18)27(24,25)23-20/h6-11,14,22H,2-5,12-13H2,1H3.
What are the key properties of 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine?
6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine has a molecular weight of 451.39 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 22446485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).