[2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate

C23H16BrNO5S — CID 21402836

IUPAC[2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate
SMILESO=C(Nc1ccccc1OS(=O)(=O)c1cccc(Br)c1)c1cc2ccccc2cc1O
InChIInChI=1S/C23H16BrNO5S/c24-17-8-5-9-18(14-17)31(28,29)30-22-11-4-3-10-20(22)25-23(27)19-12-15-6-1-2-7-16(15)13-21(19)26/h1-14,26H,(H,25,27)
InChIKeyQMENAUMJAWQHOS-UHFFFAOYSA-N
MW498.35 g/mol
LogP5.33
Rot. Bonds5

About [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate

[2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate (PubChem CID 21402836) has the molecular formula C23H16BrNO5S and a molecular weight of 498.35 g/mol. Its IUPAC name is [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate
PubChem CID21402836
Molecular FormulaC23H16BrNO5S
Molecular Weight498.35 g/mol
Exact Mass496.99
IUPAC Name[2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate
SMILESO=C(Nc1ccccc1OS(=O)(=O)c1cccc(Br)c1)c1cc2ccccc2cc1O
InChIInChI=1S/C23H16BrNO5S/c24-17-8-5-9-18(14-17)31(28,29)30-22-11-4-3-10-20(22)25-23(27)19-12-15-6-1-2-7-16(15)13-21(19)26/h1-14,26H,(H,25,27)
InChIKeyQMENAUMJAWQHOS-UHFFFAOYSA-N
XLogP5.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate?
The IUPAC name of [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate (CID 21402836) is [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate.
What is the SMILES notation for [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate?
The canonical SMILES for [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate is O=C(Nc1ccccc1OS(=O)(=O)c1cccc(Br)c1)c1cc2ccccc2cc1O.
What is the InChIKey of [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate?
The InChIKey is QMENAUMJAWQHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO5S/c24-17-8-5-9-18(14-17)31(28,29)30-22-11-4-3-10-20(22)25-23(27)19-12-15-6-1-2-7-16(15)13-21(19)26/h1-14,26H,(H,25,27).
What are the key properties of [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate?
[2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate has a molecular weight of 498.35 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl] 3-bromobenzenesulfonate is sourced from PubChem (CID 21402836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).