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

C18H20N4O3S — CID 163197027

IUPAC4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H20N4O3S/c1-2-3-6-13-19-26(24,25)15-11-9-14(10-12-15)22-18(23)16-7-4-5-8-17(16)20-21-22/h4-5,7-12,19H,2-3,6,13H2,1H3
InChIKeyCYAZWXWACQTHTR-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.25
Rot. Bonds7

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

4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide (PubChem CID 163197027) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide
PubChem CID163197027
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H20N4O3S/c1-2-3-6-13-19-26(24,25)15-11-9-14(10-12-15)22-18(23)16-7-4-5-8-17(16)20-21-22/h4-5,7-12,19H,2-3,6,13H2,1H3
InChIKeyCYAZWXWACQTHTR-UHFFFAOYSA-N
XLogP2.25
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide?
The IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide (CID 163197027) is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide.
What is the SMILES notation for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide?
The canonical SMILES for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide?
The InChIKey is CYAZWXWACQTHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-2-3-6-13-19-26(24,25)15-11-9-14(10-12-15)22-18(23)16-7-4-5-8-17(16)20-21-22/h4-5,7-12,19H,2-3,6,13H2,1H3.
What are the key properties of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide?
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pentylbenzenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 2.25, 7 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-pentylbenzenesulfonamide is sourced from PubChem (CID 163197027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).