3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid

C14H15NO4S2 — CID 115339524

IUPAC3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C14H15NO4S2/c1-10-2-9-14(20-10)21(18,19)15-12-6-3-11(4-7-12)5-8-13(16)17/h2-4,6-7,9,15H,5,8H2,1H3,(H,16,17)
InChIKeyGUSPJKAXVYWJQZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.87
Rot. Bonds6

About 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid

3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid (PubChem CID 115339524) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid
PubChem CID115339524
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C14H15NO4S2/c1-10-2-9-14(20-10)21(18,19)15-12-6-3-11(4-7-12)5-8-13(16)17/h2-4,6-7,9,15H,5,8H2,1H3,(H,16,17)
InChIKeyGUSPJKAXVYWJQZ-UHFFFAOYSA-N
XLogP2.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid (CID 115339524) is 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)cc2)s1.
What is the InChIKey of 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is GUSPJKAXVYWJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-10-2-9-14(20-10)21(18,19)15-12-6-3-11(4-7-12)5-8-13(16)17/h2-4,6-7,9,15H,5,8H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid?
3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 115339524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).