3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid

C22H23NO4S2 — CID 69253794

IUPAC3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C22H23NO4S2/c1-15(2)29(26,27)23-20-13-14-28-22(20)19-10-8-18(9-11-19)17-6-3-16(4-7-17)5-12-21(24)25/h3-4,6-11,13-15,23H,5,12H2,1-2H3,(H,24,25)
InChIKeySSCFMZDCWICUHC-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.25
Rot. Bonds8

About 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid

3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid (PubChem CID 69253794) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid
PubChem CID69253794
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Name3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C22H23NO4S2/c1-15(2)29(26,27)23-20-13-14-28-22(20)19-10-8-18(9-11-19)17-6-3-16(4-7-17)5-12-21(24)25/h3-4,6-11,13-15,23H,5,12H2,1-2H3,(H,24,25)
InChIKeySSCFMZDCWICUHC-UHFFFAOYSA-N
XLogP5.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid (CID 69253794) is 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid is CC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid?
The InChIKey is SSCFMZDCWICUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-15(2)29(26,27)23-20-13-14-28-22(20)19-10-8-18(9-11-19)17-6-3-16(4-7-17)5-12-21(24)25/h3-4,6-11,13-15,23H,5,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid?
3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid has a molecular weight of 429.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 69253794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).