6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide

C21H25N5O4S — CID 4198396

IUPAC6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H25N5O4S/c22-31(29,30)17-11-9-16(10-12-17)13-14-23-20(27)8-2-1-5-15-26-21(28)18-6-3-4-7-19(18)24-25-26/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,23,27)(H2,22,29,30)
InChIKeyPZDKMOKWYJXHOU-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.36
Rot. Bonds10

About 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide

6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide (PubChem CID 4198396) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
PubChem CID4198396
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H25N5O4S/c22-31(29,30)17-11-9-16(10-12-17)13-14-23-20(27)8-2-1-5-15-26-21(28)18-6-3-4-7-19(18)24-25-26/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,23,27)(H2,22,29,30)
InChIKeyPZDKMOKWYJXHOU-UHFFFAOYSA-N
XLogP1.36
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide?
The IUPAC name of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide (CID 4198396) is 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide.
What is the SMILES notation for 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide?
The canonical SMILES for 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide is NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide?
The InChIKey is PZDKMOKWYJXHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c22-31(29,30)17-11-9-16(10-12-17)13-14-23-20(27)8-2-1-5-15-26-21(28)18-6-3-4-7-19(18)24-25-26/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,23,27)(H2,22,29,30).
What are the key properties of 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide?
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide has a molecular weight of 443.53 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide is sourced from PubChem (CID 4198396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).