3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol

C15H17NO4S — CID 61317456

IUPAC3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
SMILESCc1ccc(S(C)(=O)=O)cc1NCc1cccc(O)c1O
InChIInChI=1S/C15H17NO4S/c1-10-6-7-12(21(2,19)20)8-13(10)16-9-11-4-3-5-14(17)15(11)18/h3-8,16-18H,9H2,1-2H3
InChIKeyVQAMIROUCBPMBC-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.42
Rot. Bonds4

About 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol

3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol (PubChem CID 61317456) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
PubChem CID61317456
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
SMILESCc1ccc(S(C)(=O)=O)cc1NCc1cccc(O)c1O
InChIInChI=1S/C15H17NO4S/c1-10-6-7-12(21(2,19)20)8-13(10)16-9-11-4-3-5-14(17)15(11)18/h3-8,16-18H,9H2,1-2H3
InChIKeyVQAMIROUCBPMBC-UHFFFAOYSA-N
XLogP2.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 43685118
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 43234751
6-[(2-methyl-5-methylsulfonylanilino)methyl]pyridin-3-ol
CID 79775709
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975
2-bromo-6-[(2,5-dimethylanilino)methyl]phenol
CID 61390137
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115951514
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
2-chloro-6-[(2,5-dimethylanilino)methyl]phenol
CID 112553770
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol (CID 61317456) is 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol is Cc1ccc(S(C)(=O)=O)cc1NCc1cccc(O)c1O.
What is the InChIKey of 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol?
The InChIKey is VQAMIROUCBPMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10-6-7-12(21(2,19)20)8-13(10)16-9-11-4-3-5-14(17)15(11)18/h3-8,16-18H,9H2,1-2H3.
What are the key properties of 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol?
3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol has a molecular weight of 307.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61317456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).