2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide

C19H15NO6S2 — CID 18559045

IUPAC2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)c1
InChIInChI=1S/C19H15NO6S2/c1-24-11-7-8-15(25-2)17(9-11)28(22,23)20-14-10-16-18(26-19(21)27-16)13-6-4-3-5-12(13)14/h3-10,20H,1-2H3
InChIKeyPBYLFVAKFCPOCM-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.83
Rot. Bonds5

About 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide

2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 18559045) has the molecular formula C19H15NO6S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide
PubChem CID18559045
Molecular FormulaC19H15NO6S2
Molecular Weight417.46 g/mol
Exact Mass417.03
IUPAC Name2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)c1
InChIInChI=1S/C19H15NO6S2/c1-24-11-7-8-15(25-2)17(9-11)28(22,23)20-14-10-16-18(26-19(21)27-16)13-6-4-3-5-12(13)14/h3-10,20H,1-2H3
InChIKeyPBYLFVAKFCPOCM-UHFFFAOYSA-N
XLogP3.83
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide (CID 18559045) is 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)c1.
What is the InChIKey of 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is PBYLFVAKFCPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S2/c1-24-11-7-8-15(25-2)17(9-11)28(22,23)20-14-10-16-18(26-19(21)27-16)13-6-4-3-5-12(13)14/h3-10,20H,1-2H3.
What are the key properties of 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 417.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 18559045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).