3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid

C12H17NO5S — CID 54876098

IUPAC3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
SMILESCN(CCO)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-13(8-9-14)19(17,18)11-5-2-10(3-6-11)4-7-12(15)16/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyLJNAYGTYZSLJAR-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.32
Rot. Bonds7

About 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid

3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 54876098) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
PubChem CID54876098
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
SMILESCN(CCO)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-13(8-9-14)19(17,18)11-5-2-10(3-6-11)4-7-12(15)16/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16)
InChIKeyLJNAYGTYZSLJAR-UHFFFAOYSA-N
XLogP0.32
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 81035572
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3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
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3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
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CID 82164400
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485
4-[2-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
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3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
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3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
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3-[[4-(2-aminoethyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106915105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid (CID 54876098) is 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid is CN(CCO)S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is LJNAYGTYZSLJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-13(8-9-14)19(17,18)11-5-2-10(3-6-11)4-7-12(15)16/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 54876098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).