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

C19H20FNO4S — CID 22917661

IUPAC4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C19H20FNO4S/c20-15-5-1-13(2-6-15)17-9-19(11-22,12-23)10-18(17)14-3-7-16(8-4-14)26(21,24)25/h1-8,22-23H,9-12H2,(H2,21,24,25)
InChIKeySBIMRAXTOUMRPO-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.15
Rot. Bonds5

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

4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917661) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917661
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C19H20FNO4S/c20-15-5-1-13(2-6-15)17-9-19(11-22,12-23)10-18(17)14-3-7-16(8-4-14)26(21,24)25/h1-8,22-23H,9-12H2,(H2,21,24,25)
InChIKeySBIMRAXTOUMRPO-UHFFFAOYSA-N
XLogP2.15
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide (CID 22917661) is 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)(CO)C2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is SBIMRAXTOUMRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-15-5-1-13(2-6-15)17-9-19(11-22,12-23)10-18(17)14-3-7-16(8-4-14)26(21,24)25/h1-8,22-23H,9-12H2,(H2,21,24,25).
What are the key properties of 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide?
4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide has a molecular weight of 377.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4,4-bis(hydroxymethyl)cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).