N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide

C23H19NO4S2 — CID 2212161

IUPACN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C23H19NO4S2/c1-28-16-11-13-18(14-12-16)30(26,27)24-21-15-22(29-17-7-3-2-4-8-17)23(25)20-10-6-5-9-19(20)21/h2-15,24-25H,1H3
InChIKeyZYTRVLYRUQUXQS-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.51
Rot. Bonds6

About N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide

N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide (PubChem CID 2212161) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide
PubChem CID2212161
Molecular FormulaC23H19NO4S2
Molecular Weight437.54 g/mol
Exact Mass437.08
IUPAC NameN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C23H19NO4S2/c1-28-16-11-13-18(14-12-16)30(26,27)24-21-15-22(29-17-7-3-2-4-8-17)23(25)20-10-6-5-9-19(20)21/h2-15,24-25H,1H3
InChIKeyZYTRVLYRUQUXQS-UHFFFAOYSA-N
XLogP5.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide (CID 2212161) is N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)cc1.
What is the InChIKey of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide?
The InChIKey is ZYTRVLYRUQUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S2/c1-28-16-11-13-18(14-12-16)30(26,27)24-21-15-22(29-17-7-3-2-4-8-17)23(25)20-10-6-5-9-19(20)21/h2-15,24-25H,1H3.
What are the key properties of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide?
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2212161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).