4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C22H21FN4O4S2 — CID 126842654

IUPAC4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H21FN4O4S2/c1-32(28,29)26-18-8-4-15(5-9-18)21-14-22(16-2-6-17(23)7-3-16)27(25-21)19-10-12-20(13-11-19)33(24,30)31/h2-13,22,26H,14H2,1H3,(H2,24,30,31)
InChIKeyLICMNNDJMFGUGR-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.20
Rot. Bonds6

About 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 126842654) has the molecular formula C22H21FN4O4S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID126842654
Molecular FormulaC22H21FN4O4S2
Molecular Weight488.57 g/mol
Exact Mass488.10
IUPAC Name4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H21FN4O4S2/c1-32(28,29)26-18-8-4-15(5-9-18)21-14-22(16-2-6-17(23)7-3-16)27(25-21)19-10-12-20(13-11-19)33(24,30)31/h2-13,22,26H,14H2,1H3,(H2,24,30,31)
InChIKeyLICMNNDJMFGUGR-UHFFFAOYSA-N
XLogP3.20
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Enflicoxib
CID 9953093
4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
CID 2837695
3-(4-Methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 12581132
4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-YL)-benzenesulfonic acid
CID 2837484
1-(4-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazole (14b)
CID 118855464
3-(4-Fluorophenyl)-1-(4-Methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14e)
CID 118855467
3-(3,4-Difluoroluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14f)
CID 118855468
1-(4-Aminosulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-4,5-dihydro-1H-pyrazole (14h)
CID 118855470
1-(4-Aminosulfonylphenyl)-3-(4-fluorophenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14k)
CID 118855473
1-(4-Aminosulfonylphenyl)-3-(3,4-difluorophenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14l)
CID 118855474
4-[3-(4-ethylphenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide
CID 2864686
4-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide
CID 2864688

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 126842654) is 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is LICMNNDJMFGUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S2/c1-32(28,29)26-18-8-4-15(5-9-18)21-14-22(16-2-6-17(23)7-3-16)27(25-21)19-10-12-20(13-11-19)33(24,30)31/h2-13,22,26H,14H2,1H3,(H2,24,30,31).
What are the key properties of 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 126842654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).