(E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide

C24H24FN5O6S — CID 169079256

About (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide

(E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide (PubChem CID 169079256) has the molecular formula C24H24FN5O6S and a molecular weight of 529.55 g/mol. Its IUPAC name is (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
• PubChem CID: 169079256
• Molecular Formula: C24H24FN5O6S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.14
• IUPAC Name: (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
• SMILES: COC/C=C/C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1
• InChI: InChI=1S/C24H24FN5O6S/c1-34-9-5-8-22(31)26-12-17-13-27-30(15-17)14-16-10-19(35-2)23-20(11-16)36-28-24(23)29-37(32,33)21-7-4-3-6-18(21)25/h3-8,10-11,13,15H,9,12,14H2,1-2H3,(H,26,31)(H,28,29)/b8-5+
• InChIKey: UFNNDNWHNHHRSU-VMPITWQZSA-N
• XLogP: 2.84
• TPSA: 137.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

The IUPAC name of (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide (CID 169079256) is (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide.

What is the SMILES notation for (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

The canonical SMILES for (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide is COC/C=C/C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1.

What is the InChIKey of (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

The InChIKey is UFNNDNWHNHHRSU-VMPITWQZSA-N. The full InChI is InChI=1S/C24H24FN5O6S/c1-34-9-5-8-22(31)26-12-17-13-27-30(15-17)14-16-10-19(35-2)23-20(11-16)36-28-24(23)29-37(32,33)21-7-4-3-6-18(21)25/h3-8,10-11,13,15H,9,12,14H2,1-2H3,(H,26,31)(H,28,29)/b8-5+.

What are the key properties of (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide?

(E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide has a molecular weight of 529.55 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide is sourced from PubChem (CID 169079256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).