3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid

C12H16N2O6S — CID 66165436

IUPAC3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc(C)c(S(=O)(=O)NCC(O)C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-7-3-4-9(14-8(2)15)5-11(7)21(19,20)13-6-10(16)12(17)18/h3-5,10,13,16H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyQZMSKQWMPOMIFS-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.32
Rot. Bonds6

About 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid

3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 66165436) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID66165436
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCC(=O)Nc1ccc(C)c(S(=O)(=O)NCC(O)C(=O)O)c1
InChIInChI=1S/C12H16N2O6S/c1-7-3-4-9(14-8(2)15)5-11(7)21(19,20)13-6-10(16)12(17)18/h3-5,10,13,16H,6H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyQZMSKQWMPOMIFS-UHFFFAOYSA-N
XLogP-0.32
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4-methylphenyl]acetamide
CID 65034115
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
N-[3-[(2-amino-2-cyclopropylethyl)sulfamoyl]-4-methylphenyl]acetamide
CID 115301298
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-[4-methyl-3-(thiophen-2-ylmethylsulfamoyl)phenyl]acetamide
CID 39792806
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878708
N-[3-(furan-2-ylmethylsulfamoyl)-4-methylphenyl]acetamide
CID 39791883
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
N-[3-[2-[4-(difluoromethoxy)phenyl]ethylsulfamoyl]-4-methylphenyl]acetamide
CID 78808557
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 71387146

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 66165436) is 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid is CC(=O)Nc1ccc(C)c(S(=O)(=O)NCC(O)C(=O)O)c1.
What is the InChIKey of 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is QZMSKQWMPOMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7-3-4-9(14-8(2)15)5-11(7)21(19,20)13-6-10(16)12(17)18/h3-5,10,13,16H,6H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66165436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).