2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid

C24H16F2N4O6S — CID 90853158

About 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid

2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid (PubChem CID 90853158) has the molecular formula C24H16F2N4O6S and a molecular weight of 526.48 g/mol. Its IUPAC name is 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid.

Molecular Properties

• Compound Name: 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
• PubChem CID: 90853158
• Molecular Formula: C24H16F2N4O6S
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
• SMILES: NC(=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1)C(=O)O
• InChI: InChI=1S/C24H16F2N4O6S/c25-14-8-13(9-15(26)11-14)21(32)19(23-28-17-6-1-2-7-18(17)29-23)20(31)12-4-3-5-16(10-12)37(35,36)30-22(27)24(33)34/h1-11,19H,(H2,27,30)(H,28,29)(H,33,34)
• InChIKey: OZQZXPIPFMYPDE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 172.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?

The IUPAC name of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid (CID 90853158) is 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid.

What is the SMILES notation for 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?

The canonical SMILES for 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid is NC(=NS(=O)(=O)c1cccc(C(=O)C(C(=O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1)C(=O)O.

What is the InChIKey of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?

The InChIKey is OZQZXPIPFMYPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O6S/c25-14-8-13(9-15(26)11-14)21(32)19(23-28-17-6-1-2-7-18(17)29-23)20(31)12-4-3-5-16(10-12)37(35,36)30-22(27)24(33)34/h1-11,19H,(H2,27,30)(H,28,29)(H,33,34).

What are the key properties of 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid?

2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid has a molecular weight of 526.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid is sourced from PubChem (CID 90853158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).