3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C11H14BrNO5S — CID 122071519

IUPAC3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(Br)cc(S(=O)(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C11H14BrNO5S/c1-7-3-8(12)5-9(4-7)19(17,18)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeyTYDDVKICTCTMRA-UHFFFAOYSA-N
MW352.21 g/mol
LogP0.87
Rot. Bonds5

About 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071519) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071519
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(Br)cc(S(=O)(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C11H14BrNO5S/c1-7-3-8(12)5-9(4-7)19(17,18)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeyTYDDVKICTCTMRA-UHFFFAOYSA-N
XLogP0.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
3-[(5-bromo-2-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071383
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071454
3-[(4-bromo-3-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071466
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427
N-(2-aminoethyl)-3-bromo-5-methylbenzenesulfonamide
CID 120706185
3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071452
2-hydroxy-2-methyl-3-[[4-(propylsulfamoyl)phenyl]sulfonylamino]propanoic acid
CID 122071580
3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643845
3-[(2-bromo-5-chlorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071549
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071519) is 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is Cc1cc(Br)cc(S(=O)(=O)NCC(C)(O)C(=O)O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is TYDDVKICTCTMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-7-3-8(12)5-9(4-7)19(17,18)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 352.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).