N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide

C29H25FN4O6S — CID 78015242

About N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide

N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 78015242) has the molecular formula C29H25FN4O6S and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide
• PubChem CID: 78015242
• Molecular Formula: C29H25FN4O6S
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.15
• IUPAC Name: N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide
• SMILES: COc1cccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C29H25FN4O6S/c1-19(32-41(37,38)27-13-10-24(11-14-27)34(35)36)29(20-4-3-5-25(16-20)39-2)40-26-12-15-28-21(17-26)18-31-33(28)23-8-6-22(30)7-9-23/h3-19,29,32H,1-2H3
• InChIKey: IDEBLXHIFGNWCN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	5.57
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-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide (CID 78015242) is N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide is COc1cccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide?

The InChIKey is IDEBLXHIFGNWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O6S/c1-19(32-41(37,38)27-13-10-24(11-14-27)34(35)36)29(20-4-3-5-25(16-20)39-2)40-26-12-15-28-21(17-26)18-31-33(28)23-8-6-22(30)7-9-23/h3-19,29,32H,1-2H3.

What are the key properties of N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide?

N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 576.61 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 78015242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).