N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide

C22H23NO5S2 — CID 561229

IUPACN-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H23NO5S2/c1-14-5-9-18(10-6-14)29(25,26)22-17(4)21(16(3)13-20(22)24)23-30(27,28)19-11-7-15(2)8-12-19/h5-13,23-24H,1-4H3
InChIKeyGATHNHXENHEIBR-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.26
Rot. Bonds5

About N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide (PubChem CID 561229) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
PubChem CID561229
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC NameN-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H23NO5S2/c1-14-5-9-18(10-6-14)29(25,26)22-17(4)21(16(3)13-20(22)24)23-30(27,28)19-11-7-15(2)8-12-19/h5-13,23-24H,1-4H3
InChIKeyGATHNHXENHEIBR-UHFFFAOYSA-N
XLogP4.26
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.26
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-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide (CID 561229) is N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is GATHNHXENHEIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-14-5-9-18(10-6-14)29(25,26)22-17(4)21(16(3)13-20(22)24)23-30(27,28)19-11-7-15(2)8-12-19/h5-13,23-24H,1-4H3.
What are the key properties of N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 445.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-2,6-dimethyl-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).