3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid

C13H19NO5S — CID 60950620

IUPAC3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid
SMILESCCN(C(C)c1cccc(O)c1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H19NO5S/c1-3-14(20(18,19)8-7-13(16)17)10(2)11-5-4-6-12(15)9-11/h4-6,9-10,15H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyDECLIDCOYLIFRI-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.58
Rot. Bonds7

About 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid

3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid (PubChem CID 60950620) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid
PubChem CID60950620
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid
SMILESCCN(C(C)c1cccc(O)c1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H19NO5S/c1-3-14(20(18,19)8-7-13(16)17)10(2)11-5-4-6-12(15)9-11/h4-6,9-10,15H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyDECLIDCOYLIFRI-UHFFFAOYSA-N
XLogP1.58
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]ethanesulfonamide
CID 107651216
3-chloro-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 79585929
N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 97099113
2-[2-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2-oxoethoxy]acetic acid
CID 61327317
4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302133
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
(2S)-2-amino-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 61164790
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxypropanamide
CID 112696419
3-(3-hydroxyphenyl)sulfonylpropanoic acid
CID 84693395
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
4-[1-(3-chlorophenyl)ethyl-methylsulfamoyl]butanoic acid
CID 61042054
3-[(2S)-butan-2-yl]-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94797724

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid (CID 60950620) is 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid is CCN(C(C)c1cccc(O)c1)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid?
The InChIKey is DECLIDCOYLIFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-14(20(18,19)8-7-13(16)17)10(2)11-5-4-6-12(15)9-11/h4-6,9-10,15H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid?
3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(3-hydroxyphenyl)ethyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 60950620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).