N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide

C28H27F3N4O3S — CID 139381660

About N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide

N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (PubChem CID 139381660) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• PubChem CID: 139381660
• Molecular Formula: C28H27F3N4O3S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
• SMILES: C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)cc1F
• InChI: InChI=1S/C28H27F3N4O3S/c1-3-5-19-6-4-7-26(27(19)32-2)39(37,38)33-25-11-9-20(16-24(25)31)28(36)35-14-12-34(13-15-35)18-21-8-10-22(29)17-23(21)30/h3-11,16-17,33H,2,12-15,18H2,1H3/b5-3-
• InChIKey: QQZZULDXOCBASF-HYXAFXHYSA-N
• XLogP: 5.23
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.23
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-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide (CID 139381660) is N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide.

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

The canonical SMILES for N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)cc1F.

What is the InChIKey of N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide?

The InChIKey is QQZZULDXOCBASF-HYXAFXHYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-3-5-19-6-4-7-26(27(19)32-2)39(37,38)33-25-11-9-20(16-24(25)31)28(36)35-14-12-34(13-15-35)18-21-8-10-22(29)17-23(21)30/h3-11,16-17,33H,2,12-15,18H2,1H3/b5-3-.

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

N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide has a molecular weight of 556.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 139381660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).