4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide

C16H16N6O4S — CID 135431517

IUPAC4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1
InChIInChI=1S/C16H16N6O4S/c17-27(25,26)10-7-5-9(6-8-10)19-20-13-14-18-12-4-2-1-3-11(12)16(24)22(14)21-15(13)23/h5-8,18H,1-4H2,(H,21,23)(H2,17,25,26)/b20-19+
InChIKeyQAIGSHPWDVHVGF-FMQUCBEESA-N
MW388.41 g/mol
LogP1.26
Rot. Bonds3

About 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide

4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide (PubChem CID 135431517) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide
PubChem CID135431517
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1
InChIInChI=1S/C16H16N6O4S/c17-27(25,26)10-7-5-9(6-8-10)19-20-13-14-18-12-4-2-1-3-11(12)16(24)22(14)21-15(13)23/h5-8,18H,1-4H2,(H,21,23)(H2,17,25,26)/b20-19+
InChIKeyQAIGSHPWDVHVGF-FMQUCBEESA-N
XLogP1.26
TPSA155.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide?
The IUPAC name of 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide (CID 135431517) is 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=N/c2c(=O)[nH]n3c(=O)c4c([nH]c23)CCCC4)cc1.
What is the InChIKey of 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide?
The InChIKey is QAIGSHPWDVHVGF-FMQUCBEESA-N. The full InChI is InChI=1S/C16H16N6O4S/c17-27(25,26)10-7-5-9(6-8-10)19-20-13-14-18-12-4-2-1-3-11(12)16(24)22(14)21-15(13)23/h5-8,18H,1-4H2,(H,21,23)(H2,17,25,26)/b20-19+.
What are the key properties of 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide?
4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide has a molecular weight of 388.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 135431517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).