N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide

C25H28FN5O6S — CID 98405073

About N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide

N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide (PubChem CID 98405073) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
• PubChem CID: 98405073
• Molecular Formula: C25H28FN5O6S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C25H28FN5O6S/c1-4-16(2)28-38(35,36)22-15-20(31(33)34)11-12-21(22)37-25-17(3)23(24(32)29-13-5-6-14-29)27-30(25)19-9-7-18(26)8-10-19/h7-12,15-16,28H,4-6,13-14H2,1-3H3/t16-/m1/s1
• InChIKey: YSIWNVBBXJYGJD-MRXNPFEDSA-N
• XLogP: 4.33
• TPSA: 136.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.33
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-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

The IUPAC name of N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide (CID 98405073) is N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide is CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1-c1ccc(F)cc1.

What is the InChIKey of N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

The InChIKey is YSIWNVBBXJYGJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-4-16(2)28-38(35,36)22-15-20(31(33)34)11-12-21(22)37-25-17(3)23(24(32)29-13-5-6-14-29)27-30(25)19-9-7-18(26)8-10-19/h7-12,15-16,28H,4-6,13-14H2,1-3H3/t16-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide?

N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide has a molecular weight of 545.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 98405073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).