[4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

C19H18F3NO4S — CID 155560593

IUPAC[4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)14-5-11-17(12-6-14)28(25,26)27-16-9-7-15(8-10-16)23-18(24)13-3-1-2-4-13/h5-13H,1-4H2,(H,23,24)
InChIKeyHUGPPWFREWMGFZ-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.60
Rot. Bonds5

About [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

[4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 155560593) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID155560593
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name[4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)14-5-11-17(12-6-14)28(25,26)27-16-9-7-15(8-10-16)23-18(24)13-3-1-2-4-13/h5-13H,1-4H2,(H,23,24)
InChIKeyHUGPPWFREWMGFZ-UHFFFAOYSA-N
XLogP4.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 155560593) is [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1.
What is the InChIKey of [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is HUGPPWFREWMGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-19(21,22)14-5-11-17(12-6-14)28(25,26)27-16-9-7-15(8-10-16)23-18(24)13-3-1-2-4-13/h5-13H,1-4H2,(H,23,24).
What are the key properties of [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
[4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 413.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 155560593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).