4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide

C24H21FN4O2S — CID 139760681

IUPAC4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nn(CCC3C=Cn4cccc43)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN4O2S/c25-20-7-3-17(4-8-20)22-16-29(15-12-18-11-14-28-13-1-2-23(18)28)27-24(22)19-5-9-21(10-6-19)32(26,30)31/h1-11,13-14,16,18H,12,15H2,(H2,26,30,31)
InChIKeyUDYKIDGWOPBVDQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.46
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide

4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 139760681) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID139760681
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nn(CCC3C=Cn4cccc43)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN4O2S/c25-20-7-3-17(4-8-20)22-16-29(15-12-18-11-14-28-13-1-2-23(18)28)27-24(22)19-5-9-21(10-6-19)32(26,30)31/h1-11,13-14,16,18H,12,15H2,(H2,26,30,31)
InChIKeyUDYKIDGWOPBVDQ-UHFFFAOYSA-N
XLogP4.46
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
CID 18914552
1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine
CID 139760679
4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
CID 54036831
2-[2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]ethyl]pyridine
CID 19355915
4-[1-ethyl-4-(4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355888
1-[(Z)-3-ethenylpent-3-enyl]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
CID 142955584
2-[1-benzyl-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
CID 67645020
ethyl 2-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
CID 19355339
2-[1-(cyanomethyl)-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
CID 67646066
4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazole-1-carboxamide
CID 173275535
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
4-(4-phenyl-1-prop-1-enylpyrazol-3-yl)benzenesulfonamide
CID 70188034

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide (CID 139760681) is 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nn(CCC3C=Cn4cccc43)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is UDYKIDGWOPBVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c25-20-7-3-17(4-8-20)22-16-29(15-12-18-11-14-28-13-1-2-23(18)28)27-24(22)19-5-9-21(10-6-19)32(26,30)31/h1-11,13-14,16,18H,12,15H2,(H2,26,30,31).
What are the key properties of 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide?
4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 448.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 139760681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).