4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide

C23H18N2O5S — CID 72948464

IUPAC4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H18N2O5S/c24-31(29,30)13-10-8-12(9-11-13)18-19-16(6-3-7-17(19)26)25-21-20(18)22(27)14-4-1-2-5-15(14)23(21)28/h1-2,4-5,8-11,18,25H,3,6-7H2,(H2,24,29,30)
InChIKeyGIBYMWGKDFJFHD-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.36
Rot. Bonds2

About 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide

4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide (PubChem CID 72948464) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide
PubChem CID72948464
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H18N2O5S/c24-31(29,30)13-10-8-12(9-11-13)18-19-16(6-3-7-17(19)26)25-21-20(18)22(27)14-4-1-2-5-15(14)23(21)28/h1-2,4-5,8-11,18,25H,3,6-7H2,(H2,24,29,30)
InChIKeyGIBYMWGKDFJFHD-UHFFFAOYSA-N
XLogP2.36
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide?
The IUPAC name of 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide (CID 72948464) is 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide?
The canonical SMILES for 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide?
The InChIKey is GIBYMWGKDFJFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c24-31(29,30)13-10-8-12(9-11-13)18-19-16(6-3-7-17(19)26)25-21-20(18)22(27)14-4-1-2-5-15(14)23(21)28/h1-2,4-5,8-11,18,25H,3,6-7H2,(H2,24,29,30).
What are the key properties of 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide?
4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide has a molecular weight of 434.47 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide is sourced from PubChem (CID 72948464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).