3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid

C16H17NO4S2 — CID 8860708

IUPAC3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCSc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-22-14-7-5-13(6-8-14)17-23(20,21)15-9-2-12(3-10-15)4-11-16(18)19/h2-3,5-10,17H,4,11H2,1H3,(H,18,19)
InChIKeyPGOVGERRNVCYIB-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.23
Rot. Bonds7

About 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid

3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 8860708) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
PubChem CID8860708
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCSc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-22-14-7-5-13(6-8-14)17-23(20,21)15-9-2-12(3-10-15)4-11-16(18)19/h2-3,5-10,17H,4,11H2,1H3,(H,18,19)
InChIKeyPGOVGERRNVCYIB-UHFFFAOYSA-N
XLogP3.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
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3-[4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 24580865
4-[(4-methylsulfanylphenyl)sulfonylamino]-N-phenylbenzenesulfonamide
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3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
3-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]propanoic acid
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3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966
N-[4-(3-oxobutyl)phenyl]benzenesulfonamide
CID 67020204
3-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8003799
4-hydrazinyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 43454843
3-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid (CID 8860708) is 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid is CSc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is PGOVGERRNVCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-22-14-7-5-13(6-8-14)17-23(20,21)15-9-2-12(3-10-15)4-11-16(18)19/h2-3,5-10,17H,4,11H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 8860708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).