3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione

C17H11N3O4S — CID 162734689

IUPAC3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione
SMILESCc1c2c(nn1S(=O)(=O)c1cccnc1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C17H11N3O4S/c1-10-14-15(12-6-2-3-7-13(12)16(21)17(14)22)19-20(10)25(23,24)11-5-4-8-18-9-11/h2-9H,1H3
InChIKeyUIKLRFLFEJZKJK-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.87
Rot. Bonds2

About 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione

3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione (PubChem CID 162734689) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione
PubChem CID162734689
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione
SMILESCc1c2c(nn1S(=O)(=O)c1cccnc1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C17H11N3O4S/c1-10-14-15(12-6-2-3-7-13(12)16(21)17(14)22)19-20(10)25(23,24)11-5-4-8-18-9-11/h2-9H,1H3
InChIKeyUIKLRFLFEJZKJK-UHFFFAOYSA-N
XLogP1.87
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione?
The IUPAC name of 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione (CID 162734689) is 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione is Cc1c2c(nn1S(=O)(=O)c1cccnc1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione?
The InChIKey is UIKLRFLFEJZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/c1-10-14-15(12-6-2-3-7-13(12)16(21)17(14)22)19-20(10)25(23,24)11-5-4-8-18-9-11/h2-9H,1H3.
What are the key properties of 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione?
3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione has a molecular weight of 353.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyridin-3-ylsulfonylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 162734689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).