[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate

C23H16ClF4N3O7S — CID 98393706

About [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate

[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate (PubChem CID 98393706) has the molecular formula C23H16ClF4N3O7S and a molecular weight of 589.91 g/mol. Its IUPAC name is [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
• PubChem CID: 98393706
• Molecular Formula: C23H16ClF4N3O7S
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.03
• IUPAC Name: [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
• SMILES: C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C23H16ClF4N3O7S/c1-12(21(32)29-19-9-6-13(31(34)35)10-16(19)23(26,27)28)38-22(33)15-11-14(7-8-17(15)24)39(36,37)30-20-5-3-2-4-18(20)25/h2-12,30H,1H3,(H,29,32)/t12-/m0/s1
• InChIKey: GJHRPFWEXAZYED-LBPRGKRZSA-N
• XLogP: 5.39
• TPSA: 144.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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 [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?

The IUPAC name of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate (CID 98393706) is [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate.

What is the SMILES notation for [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?

The canonical SMILES for [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate is C[C@H](OC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.

What is the InChIKey of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?

The InChIKey is GJHRPFWEXAZYED-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16ClF4N3O7S/c1-12(21(32)29-19-9-6-13(31(34)35)10-16(19)23(26,27)28)38-22(33)15-11-14(7-8-17(15)24)39(36,37)30-20-5-3-2-4-18(20)25/h2-12,30H,1H3,(H,29,32)/t12-/m0/s1.

What are the key properties of [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?

[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 589.91 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 98393706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).