2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide

C27H32N8O4S — CID 129056010

About 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide

2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 129056010) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide
• PubChem CID: 129056010
• Molecular Formula: C27H32N8O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide
• SMILES: C=Nc1ccc(N(Cc2nccn2S(=O)(=O)N(C)C)c2cc(OC)cc(OC)c2)nc1/C=C(\C)c1cnn(C)c1
• InChI: InChI=1S/C27H32N8O4S/c1-19(20-16-30-33(5)17-20)12-25-24(28-2)8-9-26(31-25)34(21-13-22(38-6)15-23(14-21)39-7)18-27-29-10-11-35(27)40(36,37)32(3)4/h8-17H,2,18H2,1,3-7H3/b19-12+
• InChIKey: KWDLPGPVAVQVSN-XDHOZWIPSA-N
• XLogP: 3.91
• TPSA: 119.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?

The IUPAC name of 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide (CID 129056010) is 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide.

What is the SMILES notation for 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?

The canonical SMILES for 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide is C=Nc1ccc(N(Cc2nccn2S(=O)(=O)N(C)C)c2cc(OC)cc(OC)c2)nc1/C=C(\C)c1cnn(C)c1.

What is the InChIKey of 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?

The InChIKey is KWDLPGPVAVQVSN-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-19(20-16-30-33(5)17-20)12-25-24(28-2)8-9-26(31-25)34(21-13-22(38-6)15-23(14-21)39-7)18-27-29-10-11-35(27)40(36,37)32(3)4/h8-17H,2,18H2,1,3-7H3/b19-12+.

What are the key properties of 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?

2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 564.67 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethoxy-N-[5-(methylideneamino)-6-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-2-pyridinyl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 129056010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).