4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide

C26H18FNO4S — CID 2269814

IUPAC4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C26H18FNO4S/c27-17-10-12-18(13-11-17)33(31,32)28-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-30H
InChIKeyQMHOADREOBOGDA-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.01
Rot. Bonds4

About 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide

4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 2269814) has the molecular formula C26H18FNO4S and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
PubChem CID2269814
Molecular FormulaC26H18FNO4S
Molecular Weight459.50 g/mol
Exact Mass459.09
IUPAC Name4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C26H18FNO4S/c27-17-10-12-18(13-11-17)33(31,32)28-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-30H
InChIKeyQMHOADREOBOGDA-UHFFFAOYSA-N
XLogP6.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (CID 2269814) is 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc23)c(O)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is QMHOADREOBOGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO4S/c27-17-10-12-18(13-11-17)33(31,32)28-23-15-22(26(30)21-8-4-3-7-20(21)23)25-19-6-2-1-5-16(19)9-14-24(25)29/h1-15,28-30H.
What are the key properties of 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 459.50 g/mol, XLogP of 6.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 2269814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).