4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide

C16H16N4O3S — CID 163197013

IUPAC4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C16H16N4O3S/c1-2-11-17-24(22,23)13-9-7-12(8-10-13)20-16(21)14-5-3-4-6-15(14)18-19-20/h3-10,17H,2,11H2,1H3
InChIKeyBRUUTUSXLIKXLC-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.47
Rot. Bonds5

About 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide

4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide (PubChem CID 163197013) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide
PubChem CID163197013
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C16H16N4O3S/c1-2-11-17-24(22,23)13-9-7-12(8-10-13)20-16(21)14-5-3-4-6-15(14)18-19-20/h3-10,17H,2,11H2,1H3
InChIKeyBRUUTUSXLIKXLC-UHFFFAOYSA-N
XLogP1.47
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide?
The IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide (CID 163197013) is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide?
The canonical SMILES for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide?
The InChIKey is BRUUTUSXLIKXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-11-17-24(22,23)13-9-7-12(8-10-13)20-16(21)14-5-3-4-6-15(14)18-19-20/h3-10,17H,2,11H2,1H3.
What are the key properties of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide?
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide has a molecular weight of 344.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 163197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).