N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide

C28H27FN4O4S — CID 146253701

About N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide

N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (PubChem CID 146253701) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• PubChem CID: 146253701
• Molecular Formula: C28H27FN4O4S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• SMILES: C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
• InChI: InChI=1S/C28H27FN4O4S/c1-3-7-20-8-6-11-25(26(20)30-2)38(36,37)31-22-14-12-21(13-15-22)27(34)32-16-18-33(19-17-32)28(35)23-9-4-5-10-24(23)29/h3-15,31H,2,16-19H2,1H3/b7-3-
• InChIKey: MXYFVSWWTOZUCG-CLTKARDFSA-N
• XLogP: 4.59
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (CID 146253701) is N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1.

What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The InChIKey is MXYFVSWWTOZUCG-CLTKARDFSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-3-7-20-8-6-11-25(26(20)30-2)38(36,37)31-22-14-12-21(13-15-22)27(34)32-16-18-33(19-17-32)28(35)23-9-4-5-10-24(23)29/h3-15,31H,2,16-19H2,1H3/b7-3-.

What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide has a molecular weight of 534.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 146253701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).