2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid

C11H15NO5S — CID 54947444

IUPAC2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(C)Cc1ccc(O)cc1
InChIInChI=1S/C11H15NO5S/c1-8(11(14)15)18(16,17)12(2)7-9-3-5-10(13)6-4-9/h3-6,8,13H,7H2,1-2H3,(H,14,15)
InChIKeyDTTIEENXOJRVJB-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.63
Rot. Bonds5

About 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid

2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 54947444) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID54947444
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(C)Cc1ccc(O)cc1
InChIInChI=1S/C11H15NO5S/c1-8(11(14)15)18(16,17)12(2)7-9-3-5-10(13)6-4-9/h3-6,8,13H,7H2,1-2H3,(H,14,15)
InChIKeyDTTIEENXOJRVJB-UHFFFAOYSA-N
XLogP0.63
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-N-methylpropane-2-sulfonamide
CID 61043511
N-[(4-hydroxyphenyl)methyl]-N-methylmethanesulfonamide
CID 61044122
1-hydroxy-4-[[methyl(sulfamoyl)amino]methyl]benzene
CID 112689195
methyl 2-[benzyl(methyl)sulfamoyl]propanoate
CID 10038832
2-[methyl(thiophen-2-ylmethyl)sulfamoyl]propanoic acid
CID 61454199
2-[benzyl(ethyl)sulfamoyl]propanoic acid
CID 54947324
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
CID 63843969
N-[(4-fluorophenyl)methyl]-N-methylpropane-2-sulfonamide
CID 61362465
N-[(4-hydroxyphenyl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 54913854
3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
CID 18522094
4-[[hydroxy(propan-2-yl)amino]methyl]phenol
CID 10487648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid (CID 54947444) is 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)N(C)Cc1ccc(O)cc1.
What is the InChIKey of 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is DTTIEENXOJRVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8(11(14)15)18(16,17)12(2)7-9-3-5-10(13)6-4-9/h3-6,8,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid?
2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 54947444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).