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

C18H18FNO3S — CID 22917427

IUPAC4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)C2)cc1
InChIInChI=1S/C18H18FNO3S/c19-15-5-1-13(2-6-15)17-9-12(11-21)10-18(17)14-3-7-16(8-4-14)24(20,22)23/h1-8,12,21H,9-11H2,(H2,20,22,23)
InChIKeyAEKQWVYSQAIIGC-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.79
Rot. Bonds4

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

4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917427) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917427
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)C2)cc1
InChIInChI=1S/C18H18FNO3S/c19-15-5-1-13(2-6-15)17-9-12(11-21)10-18(17)14-3-7-16(8-4-14)24(20,22)23/h1-8,12,21H,9-11H2,(H2,20,22,23)
InChIKeyAEKQWVYSQAIIGC-UHFFFAOYSA-N
XLogP2.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.79
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-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide (CID 22917427) is 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)C2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is AEKQWVYSQAIIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-15-5-1-13(2-6-15)17-9-12(11-21)10-18(17)14-3-7-16(8-4-14)24(20,22)23/h1-8,12,21H,9-11H2,(H2,20,22,23).
What are the key properties of 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide has a molecular weight of 347.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).