N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide

C20H19NO5S2 — CID 1271426

IUPACN-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C20H19NO5S2/c1-14-3-8-17(9-4-14)27(23,24)20-13-16(7-12-19(20)22)21-28(25,26)18-10-5-15(2)6-11-18/h3-13,21-22H,1-2H3
InChIKeyTZYAHROQDGRCCW-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.64
Rot. Bonds5

About N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide (PubChem CID 1271426) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
PubChem CID1271426
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC NameN-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C20H19NO5S2/c1-14-3-8-17(9-4-14)27(23,24)20-13-16(7-12-19(20)22)21-28(25,26)18-10-5-15(2)6-11-18/h3-13,21-22H,1-2H3
InChIKeyTZYAHROQDGRCCW-UHFFFAOYSA-N
XLogP3.64
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.64
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-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide (CID 1271426) is N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is TZYAHROQDGRCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-14-3-8-17(9-4-14)27(23,24)20-13-16(7-12-19(20)22)21-28(25,26)18-10-5-15(2)6-11-18/h3-13,21-22H,1-2H3.
What are the key properties of N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1271426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).