N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide

C24H21NO3S2 — CID 58565778

IUPACN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)c1C
InChIInChI=1S/C24H21NO3S2/c1-16-9-8-14-23(17(16)2)30(27,28)25-21-15-22(29-18-10-4-3-5-11-18)24(26)20-13-7-6-12-19(20)21/h3-15,25-26H,1-2H3
InChIKeyRYENHVTYYYIREI-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.11
Rot. Bonds5

About N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide

N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide (PubChem CID 58565778) has the molecular formula C24H21NO3S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
PubChem CID58565778
Molecular FormulaC24H21NO3S2
Molecular Weight435.57 g/mol
Exact Mass435.10
IUPAC NameN-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)c1C
InChIInChI=1S/C24H21NO3S2/c1-16-9-8-14-23(17(16)2)30(27,28)25-21-15-22(29-18-10-4-3-5-11-18)24(26)20-13-7-6-12-19(20)21/h3-15,25-26H,1-2H3
InChIKeyRYENHVTYYYIREI-UHFFFAOYSA-N
XLogP6.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
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 N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide (CID 58565778) is N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cc(Sc3ccccc3)c(O)c3ccccc23)c1C.
What is the InChIKey of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is RYENHVTYYYIREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S2/c1-16-9-8-14-23(17(16)2)30(27,28)25-21-15-22(29-18-10-4-3-5-11-18)24(26)20-13-7-6-12-19(20)21/h3-15,25-26H,1-2H3.
What are the key properties of N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide?
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 58565778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).