N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide

C21H21NO5S2 — CID 2230995

IUPACN-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H21NO5S2/c1-14-4-8-18(9-5-14)28(24,25)20-13-17(12-16(3)21(20)23)22-29(26,27)19-10-6-15(2)7-11-19/h4-13,22-23H,1-3H3
InChIKeyUZOSWLSYFAVQSG-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.95
Rot. Bonds5

About N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide (PubChem CID 2230995) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
PubChem CID2230995
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC NameN-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H21NO5S2/c1-14-4-8-18(9-5-14)28(24,25)20-13-17(12-16(3)21(20)23)22-29(26,27)19-10-6-15(2)7-11-19/h4-13,22-23H,1-3H3
InChIKeyUZOSWLSYFAVQSG-UHFFFAOYSA-N
XLogP3.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.95
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-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide (CID 2230995) is N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is UZOSWLSYFAVQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-14-4-8-18(9-5-14)28(24,25)20-13-17(12-16(3)21(20)23)22-29(26,27)19-10-6-15(2)7-11-19/h4-13,22-23H,1-3H3.
What are the key properties of N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-3-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 431.54 g/mol, XLogP of 3.95, 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-methyl-5-(4-methylphenyl)sulfonylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2230995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).