3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide

C10H11BrN4O3S — CID 145124961

IUPAC3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nnn(CCCBr)c(=O)c2c1
InChIInChI=1S/C10H11BrN4O3S/c11-4-1-5-15-10(16)8-6-7(19(12,17)18)2-3-9(8)13-14-15/h2-3,6H,1,4-5H2,(H2,12,17,18)
InChIKeyJQFKGSGPQKYBQY-UHFFFAOYSA-N
MW347.19 g/mol
LogP0.22
Rot. Bonds4

About 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide

3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide (PubChem CID 145124961) has the molecular formula C10H11BrN4O3S and a molecular weight of 347.19 g/mol. Its IUPAC name is 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide.

Molecular Properties

Compound Name3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide
PubChem CID145124961
Molecular FormulaC10H11BrN4O3S
Molecular Weight347.19 g/mol
Exact Mass345.97
IUPAC Name3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nnn(CCCBr)c(=O)c2c1
InChIInChI=1S/C10H11BrN4O3S/c11-4-1-5-15-10(16)8-6-7(19(12,17)18)2-3-9(8)13-14-15/h2-3,6H,1,4-5H2,(H2,12,17,18)
InChIKeyJQFKGSGPQKYBQY-UHFFFAOYSA-N
XLogP0.22
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide?
The IUPAC name of 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide (CID 145124961) is 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide.
What is the SMILES notation for 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide?
The canonical SMILES for 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide is NS(=O)(=O)c1ccc2nnn(CCCBr)c(=O)c2c1.
What is the InChIKey of 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide?
The InChIKey is JQFKGSGPQKYBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O3S/c11-4-1-5-15-10(16)8-6-7(19(12,17)18)2-3-9(8)13-14-15/h2-3,6H,1,4-5H2,(H2,12,17,18).
What are the key properties of 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide?
3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide has a molecular weight of 347.19 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide is sourced from PubChem (CID 145124961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).