4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol

C15H17NO3S — CID 63323424

IUPAC4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
SMILESCc1ccc(O)c(CNc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H17NO3S/c1-11-3-8-15(17)12(9-11)10-16-13-4-6-14(7-5-13)20(2,18)19/h3-9,16-17H,10H2,1-2H3
InChIKeyIKNIBLWZPIYHGJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.72
Rot. Bonds4

About 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol

4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol (PubChem CID 63323424) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
PubChem CID63323424
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
SMILESCc1ccc(O)c(CNc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H17NO3S/c1-11-3-8-15(17)12(9-11)10-16-13-4-6-14(7-5-13)20(2,18)19/h3-9,16-17H,10H2,1-2H3
InChIKeyIKNIBLWZPIYHGJ-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
[4-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]methanesulfonamide
CID 63324512
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
2-[[4-(diethylamino)anilino]methyl]-4-methylphenol
CID 63326694
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
2-fluoro-4-[(4-methylsulfonylanilino)methyl]phenol
CID 107685275
2-[(4-butylanilino)methyl]-4-methylphenol
CID 63326661
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
CID 60711317
2-[[(6-bromo-3-pyridinyl)amino]methyl]-4-methylphenol
CID 103934339
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol?
The IUPAC name of 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol (CID 63323424) is 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol.
What is the SMILES notation for 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol?
The canonical SMILES for 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol is Cc1ccc(O)c(CNc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol?
The InChIKey is IKNIBLWZPIYHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-3-8-15(17)12(9-11)10-16-13-4-6-14(7-5-13)20(2,18)19/h3-9,16-17H,10H2,1-2H3.
What are the key properties of 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol?
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol has a molecular weight of 291.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol is sourced from PubChem (CID 63323424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).