3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid

C22H26F3NO4S — CID 58712919

IUPAC3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid
SMILESCCCN(CCCc1ccc(CCC(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO4S/c1-2-15-26(31(29,30)20-12-10-19(11-13-20)22(23,24)25)16-3-4-17-5-7-18(8-6-17)9-14-21(27)28/h5-8,10-13H,2-4,9,14-16H2,1H3,(H,27,28)
InChIKeyRHZURKGTSNQBDR-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.76
Rot. Bonds11

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

3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid (PubChem CID 58712919) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid
PubChem CID58712919
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid
SMILESCCCN(CCCc1ccc(CCC(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO4S/c1-2-15-26(31(29,30)20-12-10-19(11-13-20)22(23,24)25)16-3-4-17-5-7-18(8-6-17)9-14-21(27)28/h5-8,10-13H,2-4,9,14-16H2,1H3,(H,27,28)
InChIKeyRHZURKGTSNQBDR-UHFFFAOYSA-N
XLogP4.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid (CID 58712919) is 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid is CCCN(CCCc1ccc(CCC(=O)O)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid?
The InChIKey is RHZURKGTSNQBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-2-15-26(31(29,30)20-12-10-19(11-13-20)22(23,24)25)16-3-4-17-5-7-18(8-6-17)9-14-21(27)28/h5-8,10-13H,2-4,9,14-16H2,1H3,(H,27,28).
What are the key properties of 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid?
3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[propyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 58712919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).