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

C24H24FN3O5S2 — CID 99801464

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

N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 99801464) has the molecular formula C24H24FN3O5S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• PubChem CID: 99801464
• Molecular Formula: C24H24FN3O5S2
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.11
• IUPAC Name: N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C24H24FN3O5S2/c1-3-34(29,30)27-20-11-7-17(8-12-20)23-16-24(18-9-13-21(33-2)14-10-18)28(26-23)35(31,32)22-6-4-5-19(25)15-22/h4-15,24,27H,3,16H2,1-2H3/t24-/m0/s1
• InChIKey: FZENACCZWQRWAD-DEOSSOPVSA-N
• XLogP: 4.14
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 99801464) is N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

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

The canonical SMILES for N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is FZENACCZWQRWAD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24FN3O5S2/c1-3-34(29,30)27-20-11-7-17(8-12-20)23-16-24(18-9-13-21(33-2)14-10-18)28(26-23)35(31,32)22-6-4-5-19(25)15-22/h4-15,24,27H,3,16H2,1-2H3/t24-/m0/s1.

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

N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 517.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 99801464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).