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

C23H22N4O7S2 — CID 44885228

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

N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 44885228) has the molecular formula C23H22N4O7S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 44885228
• Molecular Formula: C23H22N4O7S2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.09
• IUPAC Name: N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H22N4O7S2/c1-34-20-9-11-21(12-10-20)36(32,33)26-23(17-6-4-8-19(14-17)27(28)29)15-22(24-26)16-5-3-7-18(13-16)25-35(2,30)31/h3-14,23,25H,15H2,1-2H3
• InChIKey: HSGAKHUOBWIXFZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 148.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 44885228) is N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)CC2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is HSGAKHUOBWIXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S2/c1-34-20-9-11-21(12-10-20)36(32,33)26-23(17-6-4-8-19(14-17)27(28)29)15-22(24-26)16-5-3-7-18(13-16)25-35(2,30)31/h3-14,23,25H,15H2,1-2H3.

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

N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 530.58 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 44885228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).