N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C23H22FN3O5S2 — CID 91653462

About N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 91653462) has the molecular formula C23H22FN3O5S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 91653462
• Molecular Formula: C23H22FN3O5S2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C23H22FN3O5S2/c1-32-20-11-9-16(10-12-20)23-15-22(17-5-3-7-19(13-17)26-33(2,28)29)25-27(23)34(30,31)21-8-4-6-18(24)14-21/h3-14,23,26H,15H2,1-2H3
• InChIKey: SXMGFSQHPNWMIK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 91653462) is N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2cccc(F)c2)cc1.

What is the InChIKey of N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is SXMGFSQHPNWMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S2/c1-32-20-11-9-16(10-12-20)23-15-22(17-5-3-7-19(13-17)26-33(2,28)29)25-27(23)34(30,31)21-8-4-6-18(24)14-21/h3-14,23,26H,15H2,1-2H3.

What are the key properties of N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 503.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 91653462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).