N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide

C27H29FN4O5S — CID 90959665

About N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide (PubChem CID 90959665) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
• PubChem CID: 90959665
• Molecular Formula: C27H29FN4O5S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
• SMILES: CC(C)CN(Cc1cccc(C(N)=NO)c1)C(=O)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
• InChI: InChI=1S/C27H29FN4O5S/c1-17(2)15-32(16-18-7-6-8-20(13-18)25(29)31-35)27(34)26(33)30-23-12-11-19(14-22(23)28)21-9-4-5-10-24(21)38(3,36)37/h4-14,17,35H,15-16H2,1-3H3,(H2,29,31)(H,30,33)
• InChIKey: RBDLWHWGONUNOF-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 142.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide?

The IUPAC name of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide (CID 90959665) is N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide.

What is the SMILES notation for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide?

The canonical SMILES for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide is CC(C)CN(Cc1cccc(C(N)=NO)c1)C(=O)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.

What is the InChIKey of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide?

The InChIKey is RBDLWHWGONUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-17(2)15-32(16-18-7-6-8-20(13-18)25(29)31-35)27(34)26(33)30-23-12-11-19(14-22(23)28)21-9-4-5-10-24(21)38(3,36)37/h4-14,17,35H,15-16H2,1-3H3,(H2,29,31)(H,30,33).

What are the key properties of N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide?

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide has a molecular weight of 540.62 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide is sourced from PubChem (CID 90959665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).