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

C23H21F2N3O4S2 — CID 41043621

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

N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 41043621) has the molecular formula C23H21F2N3O4S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• PubChem CID: 41043621
• Molecular Formula: C23H21F2N3O4S2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.09
• IUPAC Name: N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-20-5-3-4-17(14-20)22-15-23(16-6-8-18(24)9-7-16)28(26-22)34(31,32)21-12-10-19(25)11-13-21/h3-14,23,27H,2,15H2,1H3/t23-/m0/s1
• InChIKey: YRJONLTWKBVBLU-QHCPKHFHSA-N
• XLogP: 4.27
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 41043621) is N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

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

The canonical SMILES for N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccc(F)cc3)C2)c1.

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

The InChIKey is YRJONLTWKBVBLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-20-5-3-4-17(14-20)22-15-23(16-6-8-18(24)9-7-16)28(26-22)34(31,32)21-12-10-19(25)11-13-21/h3-14,23,27H,2,15H2,1H3/t23-/m0/s1.

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

N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 505.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 41043621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).