5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid

C15H14BrNO6S — CID 167824562

IUPAC5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C15H14BrNO6S/c1-8-5-13(23-2)14(7-11(8)16)24(21,22)17-9-3-4-12(18)10(6-9)15(19)20/h3-7,17-18H,1-2H3,(H,19,20)
InChIKeyAWBBNVLVRXXOFZ-UHFFFAOYSA-N
MW416.25 g/mol
LogP2.97
Rot. Bonds5

About 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid

5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 167824562) has the molecular formula C15H14BrNO6S and a molecular weight of 416.25 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid
PubChem CID167824562
Molecular FormulaC15H14BrNO6S
Molecular Weight416.25 g/mol
Exact Mass414.97
IUPAC Name5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C15H14BrNO6S/c1-8-5-13(23-2)14(7-11(8)16)24(21,22)17-9-3-4-12(18)10(6-9)15(19)20/h3-7,17-18H,1-2H3,(H,19,20)
InChIKeyAWBBNVLVRXXOFZ-UHFFFAOYSA-N
XLogP2.97
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 52.97
H-Bond Donors ≤ 53
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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Related Compounds

5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071454
N-(4-chlorophenyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 9267447
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
5-bromo-2-methoxy-4-methyl-N-[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 136533985
4-[[5-(3-aminophenyl)-2-methoxyphenyl]sulfonylamino]-2-hydroxybenzoic acid
CID 175181066
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
5-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybenzoic acid
CID 61456896
5-amino-2-methoxy-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 79961698

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid (CID 167824562) is 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid is COc1cc(C)c(Br)cc1S(=O)(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is AWBBNVLVRXXOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO6S/c1-8-5-13(23-2)14(7-11(8)16)24(21,22)17-9-3-4-12(18)10(6-9)15(19)20/h3-7,17-18H,1-2H3,(H,19,20).
What are the key properties of 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid?
5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 416.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 167824562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).