2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid

C25H24F3NO4S — CID 68691951

IUPAC2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3NO4S/c26-25(27,28)21-15-7-9-17-23(21)34(32,33)29-22-16-8-5-13-19(22)12-3-1-2-10-18-11-4-6-14-20(18)24(30)31/h4-9,11,13-17,29H,1-3,10,12H2,(H,30,31)
InChIKeyMIAJZUADIGTWRL-UHFFFAOYSA-N
MW491.53 g/mol
LogP6.16
Rot. Bonds10

About 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid

2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid (PubChem CID 68691951) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
PubChem CID68691951
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H24F3NO4S/c26-25(27,28)21-15-7-9-17-23(21)34(32,33)29-22-16-8-5-13-19(22)12-3-1-2-10-18-11-4-6-14-20(18)24(30)31/h4-9,11,13-17,29H,1-3,10,12H2,(H,30,31)
InChIKeyMIAJZUADIGTWRL-UHFFFAOYSA-N
XLogP6.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid?
The IUPAC name of 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid (CID 68691951) is 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid.
What is the SMILES notation for 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid?
The canonical SMILES for 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid is O=C(O)c1ccccc1CCCCCc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid?
The InChIKey is MIAJZUADIGTWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c26-25(27,28)21-15-7-9-17-23(21)34(32,33)29-22-16-8-5-13-19(22)12-3-1-2-10-18-11-4-6-14-20(18)24(30)31/h4-9,11,13-17,29H,1-3,10,12H2,(H,30,31).
What are the key properties of 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid?
2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid has a molecular weight of 491.53 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid is sourced from PubChem (CID 68691951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).