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

C28H21NO5S — CID 58565479

IUPAC4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIInChI=1S/C28H21NO5S/c1-17(30)18-10-13-20(14-11-18)35(33,34)29-25-16-24(28(32)23-9-5-4-8-22(23)25)27-21-7-3-2-6-19(21)12-15-26(27)31/h2-16,29,31-32H,1H3
InChIKeyNBFLDIFQGSWLOF-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.07
Rot. Bonds5

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

4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 58565479) has the molecular formula C28H21NO5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
PubChem CID58565479
Molecular FormulaC28H21NO5S
Molecular Weight483.55 g/mol
Exact Mass483.11
IUPAC Name4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIInChI=1S/C28H21NO5S/c1-17(30)18-10-13-20(14-11-18)35(33,34)29-25-16-24(28(32)23-9-5-4-8-22(23)25)27-21-7-3-2-6-19(21)12-15-26(27)31/h2-16,29,31-32H,1H3
InChIKeyNBFLDIFQGSWLOF-UHFFFAOYSA-N
XLogP6.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide (CID 58565479) is 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1.
What is the InChIKey of 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is NBFLDIFQGSWLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO5S/c1-17(30)18-10-13-20(14-11-18)35(33,34)29-25-16-24(28(32)23-9-5-4-8-22(23)25)27-21-7-3-2-6-19(21)12-15-26(27)31/h2-16,29,31-32H,1H3.
What are the key properties of 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide?
4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 483.55 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 58565479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).