N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide

C32H32FN3O5S — CID 24953516

About N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide (PubChem CID 24953516) has the molecular formula C32H32FN3O5S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide
• PubChem CID: 24953516
• Molecular Formula: C32H32FN3O5S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.20
• IUPAC Name: N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide
• SMILES: COc1ccc(OCCCS(=O)(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C32H32FN3O5S/c1-23(35-42(37,38)20-6-19-40-29-15-13-28(39-2)14-16-29)32(24-7-4-3-5-8-24)41-30-17-18-31-25(21-30)22-34-36(31)27-11-9-26(33)10-12-27/h3-5,7-18,21-23,32,35H,6,19-20H2,1-2H3/t23-,32-/m0/s1
• InChIKey: TYTSKQIRYDGMAG-UDNBHOFDSA-N
• XLogP: 6.07
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?

The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide (CID 24953516) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide.

What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?

The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide is COc1ccc(OCCCS(=O)(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)cc1.

What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?

The InChIKey is TYTSKQIRYDGMAG-UDNBHOFDSA-N. The full InChI is InChI=1S/C32H32FN3O5S/c1-23(35-42(37,38)20-6-19-40-29-15-13-28(39-2)14-16-29)32(24-7-4-3-5-8-24)41-30-17-18-31-25(21-30)22-34-36(31)27-11-9-26(33)10-12-27/h3-5,7-18,21-23,32,35H,6,19-20H2,1-2H3/t23-,32-/m0/s1.

What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide has a molecular weight of 589.69 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide is sourced from PubChem (CID 24953516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).