N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide

C26H26F2N4O5S — CID 163509324

About N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide

N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide (PubChem CID 163509324) has the molecular formula C26H26F2N4O5S and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide.

Molecular Properties

• Compound Name: N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide
• PubChem CID: 163509324
• Molecular Formula: C26H26F2N4O5S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide
• SMILES: COc1ncc(-c2ccc(N/C=N/CC(C)C(C)=O)c(C(C)=O)c2)cc1NS(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H26F2N4O5S/c1-15(16(2)33)12-29-14-31-23-9-8-18(10-20(23)17(3)34)19-11-24(26(37-4)30-13-19)32-38(35,36)25-21(27)6-5-7-22(25)28/h5-11,13-15,32H,12H2,1-4H3,(H,29,31)
• InChIKey: DBIALUNSXPGVNR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 126.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?

The IUPAC name of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide (CID 163509324) is N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide.

What is the SMILES notation for N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?

The canonical SMILES for N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide is COc1ncc(-c2ccc(N/C=N/CC(C)C(C)=O)c(C(C)=O)c2)cc1NS(=O)(=O)c1c(F)cccc1F.

What is the InChIKey of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?

The InChIKey is DBIALUNSXPGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O5S/c1-15(16(2)33)12-29-14-31-23-9-8-18(10-20(23)17(3)34)19-11-24(26(37-4)30-13-19)32-38(35,36)25-21(27)6-5-7-22(25)28/h5-11,13-15,32H,12H2,1-4H3,(H,29,31).

What are the key properties of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?

N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide has a molecular weight of 544.58 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide is sourced from PubChem (CID 163509324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).