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

C22H19ClN4O6S2 — CID 98142426

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

N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 98142426) has the molecular formula C22H19ClN4O6S2 and a molecular weight of 535.00 g/mol. Its IUPAC name is N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 98142426
• Molecular Formula: C22H19ClN4O6S2
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.04
• IUPAC Name: N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
• InChI: InChI=1S/C22H19ClN4O6S2/c1-34(30,31)25-18-9-5-15(6-10-18)21-14-22(16-3-2-4-19(13-16)27(28)29)26(24-21)35(32,33)20-11-7-17(23)8-12-20/h2-13,22,25H,14H2,1H3/t22-/m1/s1
• InChIKey: ICMLFCIOFRUVGS-JOCHJYFZSA-N
• XLogP: 4.16
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 98142426) is N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1.

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

The InChIKey is ICMLFCIOFRUVGS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19ClN4O6S2/c1-34(30,31)25-18-9-5-15(6-10-18)21-14-22(16-3-2-4-19(13-16)27(28)29)26(24-21)35(32,33)20-11-7-17(23)8-12-20/h2-13,22,25H,14H2,1H3/t22-/m1/s1.

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

N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 535.00 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 98142426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).