4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide

C19H18F3NO3S — CID 22917529

IUPAC4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)C2)cc1
InChIInChI=1S/C19H18F3NO3S/c20-19(21,22)15-5-1-13(2-6-15)17-9-12(11-24)10-18(17)14-3-7-16(8-4-14)27(23,25)26/h1-8,12,24H,9-11H2,(H2,23,25,26)
InChIKeyZOAYEUQDXFASQS-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.67
Rot. Bonds4

About 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide

4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917529) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917529
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)C2)cc1
InChIInChI=1S/C19H18F3NO3S/c20-19(21,22)15-5-1-13(2-6-15)17-9-12(11-24)10-18(17)14-3-7-16(8-4-14)27(23,25)26/h1-8,12,24H,9-11H2,(H2,23,25,26)
InChIKeyZOAYEUQDXFASQS-UHFFFAOYSA-N
XLogP3.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide (CID 22917529) is 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)C2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is ZOAYEUQDXFASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c20-19(21,22)15-5-1-13(2-6-15)17-9-12(11-24)10-18(17)14-3-7-16(8-4-14)27(23,25)26/h1-8,12,24H,9-11H2,(H2,23,25,26).
What are the key properties of 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide?
4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).