3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid

C18H12N2O4S — CID 11035560

IUPAC3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(ccc3nc4cccc(C(=O)O)c4nc32)c1
InChIInChI=1S/C18H12N2O4S/c1-25(23,24)11-6-7-12-10(9-11)5-8-15-16(12)20-17-13(18(21)22)3-2-4-14(17)19-15/h2-9H,1H3,(H,21,22)
InChIKeyVATAODMCNOMISQ-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.04
Rot. Bonds2

About 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid

3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid (PubChem CID 11035560) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid
PubChem CID11035560
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(ccc3nc4cccc(C(=O)O)c4nc32)c1
InChIInChI=1S/C18H12N2O4S/c1-25(23,24)11-6-7-12-10(9-11)5-8-15-16(12)20-17-13(18(21)22)3-2-4-14(17)19-15/h2-9H,1H3,(H,21,22)
InChIKeyVATAODMCNOMISQ-UHFFFAOYSA-N
XLogP3.04
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid?
The IUPAC name of 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid (CID 11035560) is 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid.
What is the SMILES notation for 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid?
The canonical SMILES for 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid is CS(=O)(=O)c1ccc2c(ccc3nc4cccc(C(=O)O)c4nc32)c1.
What is the InChIKey of 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid?
The InChIKey is VATAODMCNOMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S/c1-25(23,24)11-6-7-12-10(9-11)5-8-15-16(12)20-17-13(18(21)22)3-2-4-14(17)19-15/h2-9H,1H3,(H,21,22).
What are the key properties of 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid?
3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid is sourced from PubChem (CID 11035560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).