4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide

C18H16FNO3S — CID 23370529

IUPAC4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(CO)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/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/h1-10,12,21H,11H2,(H2,20,22,23)
InChIKeyDVBXPRBLQONPFH-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.56
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide

4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 23370529) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
PubChem CID23370529
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(CO)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/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/h1-10,12,21H,11H2,(H2,20,22,23)
InChIKeyDVBXPRBLQONPFH-UHFFFAOYSA-N
XLogP2.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 23370529) is 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=CC(CO)C=C2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The InChIKey is DVBXPRBLQONPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/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/h1-10,12,21H,11H2,(H2,20,22,23).
What are the key properties of 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 345.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(hydroxymethyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 23370529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).