3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide

C14H15BrN2O3S — CID 115951514

IUPAC3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
SMILESCc1cccc(CNc2ccc(S(N)(=O)=O)cc2Br)c1O
InChIInChI=1S/C14H15BrN2O3S/c1-9-3-2-4-10(14(9)18)8-17-13-6-5-11(7-12(13)15)21(16,19)20/h2-7,17-18H,8H2,1H3,(H2,16,19,20)
InChIKeyZHFPJEUGDGDHDX-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.72
Rot. Bonds4

About 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide

3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide (PubChem CID 115951514) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
PubChem CID115951514
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
SMILESCc1cccc(CNc2ccc(S(N)(=O)=O)cc2Br)c1O
InChIInChI=1S/C14H15BrN2O3S/c1-9-3-2-4-10(14(9)18)8-17-13-6-5-11(7-12(13)15)21(16,19)20/h2-7,17-18H,8H2,1H3,(H2,16,19,20)
InChIKeyZHFPJEUGDGDHDX-UHFFFAOYSA-N
XLogP2.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951515
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43745616
3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 61317456
3-[(3-bromo-2-hydroxyphenyl)methylamino]-2,6-dimethylphenol
CID 61391803
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296
3-bromo-4-[(5-hydroxy-2-pyridinyl)methylamino]benzenesulfonamide
CID 79783627
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276
3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747707
2-amino-N-(2-bromo-4-sulfamoylphenyl)-2-methylpropanamide
CID 61265216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide (CID 115951514) is 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide is Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2Br)c1O.
What is the InChIKey of 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide?
The InChIKey is ZHFPJEUGDGDHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-9-3-2-4-10(14(9)18)8-17-13-6-5-11(7-12(13)15)21(16,19)20/h2-7,17-18H,8H2,1H3,(H2,16,19,20).
What are the key properties of 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide?
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide has a molecular weight of 371.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 115951514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).