4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol

C14H15NO4S — CID 43724642

IUPAC4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
SMILESCS(=O)(=O)c1ccccc1NCc1ccc(O)cc1O
InChIInChI=1S/C14H15NO4S/c1-20(18,19)14-5-3-2-4-12(14)15-9-10-6-7-11(16)8-13(10)17/h2-8,15-17H,9H2,1H3
InChIKeyYQWBBYRHMCFAPQ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.11
Rot. Bonds4

About 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol

4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol (PubChem CID 43724642) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
PubChem CID43724642
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
SMILESCS(=O)(=O)c1ccccc1NCc1ccc(O)cc1O
InChIInChI=1S/C14H15NO4S/c1-20(18,19)14-5-3-2-4-12(14)15-9-10-6-7-11(16)8-13(10)17/h2-8,15-17H,9H2,1H3
InChIKeyYQWBBYRHMCFAPQ-UHFFFAOYSA-N
XLogP2.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43786959
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
CID 61075014
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
4-[2-(2-methylsulfonylanilino)ethyl]phenol
CID 61237844
2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474218
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline
CID 43724594
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol (CID 43724642) is 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol is CS(=O)(=O)c1ccccc1NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol?
The InChIKey is YQWBBYRHMCFAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-20(18,19)14-5-3-2-4-12(14)15-9-10-6-7-11(16)8-13(10)17/h2-8,15-17H,9H2,1H3.
What are the key properties of 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol?
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol has a molecular weight of 293.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43724642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).