4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide

C25H23NO4S2 — CID 2486095

IUPAC4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C25H23NO4S2/c1-3-30-18-10-14-20(15-11-18)32(28,29)26-23-16-24(31-19-12-8-17(2)9-13-19)25(27)22-7-5-4-6-21(22)23/h4-16,26-27H,3H2,1-2H3
InChIKeySSNAWMZSWKDYCA-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.20
Rot. Bonds7

About 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide

4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide (PubChem CID 2486095) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide
PubChem CID2486095
Molecular FormulaC25H23NO4S2
Molecular Weight465.60 g/mol
Exact Mass465.11
IUPAC Name4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C25H23NO4S2/c1-3-30-18-10-14-20(15-11-18)32(28,29)26-23-16-24(31-19-12-8-17(2)9-13-19)25(27)22-7-5-4-6-21(22)23/h4-16,26-27H,3H2,1-2H3
InChIKeySSNAWMZSWKDYCA-UHFFFAOYSA-N
XLogP6.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
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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Related Compounds

CID 992585
CID 992585
CID 871185
CID 871185
CID 992588
CID 992588
CID 992589
CID 992589
CID 992590
CID 992590
CID 1184140
CID 1184140
CID 2058961
CID 2058961
CID 44609307
CID 44609307
CID 71549001
CID 71549001
CID 86765310
CID 86765310
CID 89493672
CID 89493672
CID 90656477
CID 90656477

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide (CID 2486095) is 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1.
What is the InChIKey of 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
The InChIKey is SSNAWMZSWKDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-3-30-18-10-14-20(15-11-18)32(28,29)26-23-16-24(31-19-12-8-17(2)9-13-19)25(27)22-7-5-4-6-21(22)23/h4-16,26-27H,3H2,1-2H3.
What are the key properties of 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide?
4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide has a molecular weight of 465.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 2486095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).