3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid

C11H15NO4S2 — CID 60933758

IUPAC3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid
SMILESCCSc1ccccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H15NO4S2/c1-2-17-10-6-4-3-5-9(10)12-18(15,16)8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKeyAHOSJBZIBWGLNG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.02
Rot. Bonds7

About 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid

3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid (PubChem CID 60933758) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid
PubChem CID60933758
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid
SMILESCCSc1ccccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H15NO4S2/c1-2-17-10-6-4-3-5-9(10)12-18(15,16)8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKeyAHOSJBZIBWGLNG-UHFFFAOYSA-N
XLogP2.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylsulfonylphenyl)sulfamoyl]propanoic acid
CID 43361847
3-[[2-(diethylaminomethyl)phenyl]sulfamoyl]propanoic acid
CID 43715678
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]sulfamoyl]acetic acid
CID 43361756
3-[[2-[[acetyl(methyl)amino]methyl]phenyl]sulfamoyl]propanoic acid
CID 43708606
3-[(2,6-diethylphenyl)sulfamoyl]propanoic acid
CID 28514287
4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61061735
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
3-[(3-carbamoyl-2-methylphenyl)sulfamoyl]propanoic acid
CID 43709519
1-(2-chloro-6-fluorophenyl)-N-(2-ethylsulfanylphenyl)methanesulfonamide
CID 99951031
3-[(2-chloro-3-pyridinyl)sulfamoyl]propanoic acid
CID 43361748
3-[(3-chloro-2-fluorophenyl)sulfamoyl]propanoic acid
CID 28969153

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid (CID 60933758) is 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid is CCSc1ccccc1NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid?
The InChIKey is AHOSJBZIBWGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-2-17-10-6-4-3-5-9(10)12-18(15,16)8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14).
What are the key properties of 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid?
3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 60933758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).