N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H28FN5O3S — CID 134404549

About N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 134404549) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 134404549
• Molecular Formula: C27H28FN5O3S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: C=N/C(=C\C=C/C)CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
• InChI: InChI=1S/C27H28FN5O3S/c1-3-4-9-22(29-2)19-32-14-16-33(17-15-32)27(34)21-11-12-24(23(28)18-21)31-37(35,36)25-10-5-7-20-8-6-13-30-26(20)25/h3-13,18,31H,2,14-17,19H2,1H3/b4-3-,22-9-
• InChIKey: RCBCUYZUIBSRDK-VWROYIRRSA-N
• XLogP: 4.09
• TPSA: 94.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 134404549) is N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C=N/C(=C\C=C/C)CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1.

What is the InChIKey of N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is RCBCUYZUIBSRDK-VWROYIRRSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-3-4-9-22(29-2)19-32-14-16-33(17-15-32)27(34)21-11-12-24(23(28)18-21)31-37(35,36)25-10-5-7-20-8-6-13-30-26(20)25/h3-13,18,31H,2,14-17,19H2,1H3/b4-3-,22-9-.

What are the key properties of N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 521.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).