N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H31N5O6S — CID 134404548

About N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 134404548) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 134404548
• Molecular Formula: C29H31N5O6S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: C=N/C(=C\C(=C/C)C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC)c2)CC1)OC
• InChI: InChI=1S/C29H31N5O6S/c1-5-20(19-26(30-2)40-4)28(35)33-14-16-34(17-15-33)29(36)22-11-12-23(24(18-22)39-3)32-41(37,38)25-10-6-8-21-9-7-13-31-27(21)25/h5-13,18-19,32H,2,14-17H2,1,3-4H3/b20-5+,26-19+
• InChIKey: LYUNZEOZPBMHJB-BYRXQMFMSA-N
• XLogP: 3.46
• TPSA: 130.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 134404548) is N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C=N/C(=C\C(=C/C)C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC)c2)CC1)OC.

What is the InChIKey of N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is LYUNZEOZPBMHJB-BYRXQMFMSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-5-20(19-26(30-2)40-4)28(35)33-14-16-34(17-15-33)29(36)22-11-12-23(24(18-22)39-3)32-41(37,38)25-10-6-8-21-9-7-13-31-27(21)25/h5-13,18-19,32H,2,14-17H2,1,3-4H3/b20-5+,26-19+.

What are the key properties of N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 577.66 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[4-[(E)-2-[(E)-2-methoxy-2-(methylideneamino)ethenyl]but-2-enoyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).