N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide

C30H34N4O3S — CID 121290785

About N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide

N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide (PubChem CID 121290785) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
• PubChem CID: 121290785
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
• SMILES: C=C/C(=C\C=C(/C)NS(=O)(=O)c1cccc2cccnc12)C(=O)N1CCN(Cc2cc(C)ccc2C)CC1
• InChI: InChI=1S/C30H34N4O3S/c1-5-25(30(35)34-18-16-33(17-19-34)21-27-20-22(2)11-12-23(27)3)14-13-24(4)32-38(36,37)28-10-6-8-26-9-7-15-31-29(26)28/h5-15,20,32H,1,16-19,21H2,2-4H3/b24-13+,25-14+
• InChIKey: VSHRQUDWMZJVFM-GUJRAXHGSA-N
• XLogP: 4.49
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?

The IUPAC name of N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide (CID 121290785) is N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?

The canonical SMILES for N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide is C=C/C(=C\C=C(/C)NS(=O)(=O)c1cccc2cccnc12)C(=O)N1CCN(Cc2cc(C)ccc2C)CC1.

What is the InChIKey of N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?

The InChIKey is VSHRQUDWMZJVFM-GUJRAXHGSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-5-25(30(35)34-18-16-33(17-19-34)21-27-20-22(2)11-12-23(27)3)14-13-24(4)32-38(36,37)28-10-6-8-26-9-7-15-31-29(26)28/h5-15,20,32H,1,16-19,21H2,2-4H3/b24-13+,25-14+.

What are the key properties of N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide?

N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide has a molecular weight of 530.69 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 121290785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).