3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid

C16H17NO4S — CID 12642008

IUPAC3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-2-9-15(10-3-12)22(20,21)17-14-7-4-13(5-8-14)6-11-16(18)19/h2-5,7-10,17H,6,11H2,1H3,(H,18,19)
InChIKeyJAHYHXLUYGFXEY-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.81
Rot. Bonds6

About 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid

3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 12642008) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID12642008
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-2-9-15(10-3-12)22(20,21)17-14-7-4-13(5-8-14)6-11-16(18)19/h2-5,7-10,17H,6,11H2,1H3,(H,18,19)
InChIKeyJAHYHXLUYGFXEY-UHFFFAOYSA-N
XLogP2.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid (CID 12642008) is 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is JAHYHXLUYGFXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-2-9-15(10-3-12)22(20,21)17-14-7-4-13(5-8-14)6-11-16(18)19/h2-5,7-10,17H,6,11H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 12642008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).