N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide

C17H18BrN3O2S — CID 135583138

IUPACN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC1=CC(=CN=C1CCCCN=C2C3=CC=CC=C3S(=O)(=O)N2)Br
InChIInChI=1S/C17H18BrN3O2S/c1-12-10-13(18)11-20-15(12)7-4-5-9-19-17-14-6-2-3-8-16(14)24(22,23)21-17/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,19,21)
InChIKeyFYQNWZKMYGERPZ-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.20
Rot. Bonds5

About N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide

N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide (PubChem CID 135583138) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide
PubChem CID135583138
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.30 g/mol
Exact Mass407.03
IUPAC NameN-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC1=CC(=CN=C1CCCCN=C2C3=CC=CC=C3S(=O)(=O)N2)Br
InChIInChI=1S/C17H18BrN3O2S/c1-12-10-13(18)11-20-15(12)7-4-5-9-19-17-14-6-2-3-8-16(14)24(22,23)21-17/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,19,21)
InChIKeyFYQNWZKMYGERPZ-UHFFFAOYSA-N
XLogP3.20
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity561

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 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 N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide?
The IUPAC name of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide (CID 135583138) is N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide?
The canonical SMILES for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide is CC1=CC(=CN=C1CCCCN=C2C3=CC=CC=C3S(=O)(=O)N2)Br.
What is the InChIKey of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide?
The InChIKey is FYQNWZKMYGERPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-12-10-13(18)11-20-15(12)7-4-5-9-19-17-14-6-2-3-8-16(14)24(22,23)21-17/h2-3,6,8,10-11H,4-5,7,9H2,1H3,(H,19,21).
What are the key properties of N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide?
N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide has a molecular weight of 408.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,2-benzisothiazol-3-amine 1,1-dioxide is sourced from PubChem (CID 135583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).