3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

C29H31FN4O7S — CID 161146950

About 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (PubChem CID 161146950) has the molecular formula C29H31FN4O7S and a molecular weight of 598.65 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
• PubChem CID: 161146950
• Molecular Formula: C29H31FN4O7S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.19
• IUPAC Name: 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
• SMILES: Cc1cc(NC(=O)C(C)C)ccc1[N+](=O)[O-].[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C
• InChI: InChI=1S/C18H17FN2O4S.C11H14N2O3/c1-12-10-14(6-9-16(12)20-3)21-17(22)18(2,23)11-26(24,25)15-7-4-13(19)5-8-15;1-7(2)11(14)12-9-4-5-10(13(15)16)8(3)6-9/h4-10,23H,11H2,1-2H3,(H,21,22);4-7H,1-3H3,(H,12,14)
• InChIKey: UOEKISYPFODHEB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 160.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?

The IUPAC name of 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (CID 161146950) is 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.

What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?

The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is Cc1cc(NC(=O)C(C)C)ccc1[N+](=O)[O-].[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C.

What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?

The InChIKey is UOEKISYPFODHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S.C11H14N2O3/c1-12-10-14(6-9-16(12)20-3)21-17(22)18(2,23)11-26(24,25)15-7-4-13(19)5-8-15;1-7(2)11(14)12-9-4-5-10(13(15)16)8(3)6-9/h4-10,23H,11H2,1-2H3,(H,21,22);4-7H,1-3H3,(H,12,14).

What are the key properties of 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?

3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide has a molecular weight of 598.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 161146950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).