N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide

C39H47ClF2N6O6S — CID 156699809

About N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide

N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide (PubChem CID 156699809) has the molecular formula C39H47ClF2N6O6S and a molecular weight of 801.36 g/mol. Its IUPAC name is N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide
• PubChem CID: 156699809
• Molecular Formula: C39H47ClF2N6O6S
• Molecular Weight: 801.36 g/mol
• Exact Mass: 800.29
• IUPAC Name: N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide
• SMILES: CC(=O)N1CCC(F)(CNc2c(F)cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC(C)=C(CC(C)C)c5ccc(Cl)cc5)CC4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C39H47ClF2N6O6S/c1-26(2)21-34(29-5-9-31(40)10-6-29)27(3)24-45-17-19-47(20-18-45)32-11-7-30(8-12-32)38(50)44-55(53,54)33-22-35(41)37(36(23-33)48(51)52)43-25-39(42)13-15-46(16-14-39)28(4)49/h5-12,22-23,26,43H,13-21,24-25H2,1-4H3,(H,44,50)
• InChIKey: XMUGEDRANQWJHF-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 145.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.36
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide (CID 156699809) is N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide is CC(=O)N1CCC(F)(CNc2c(F)cc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC(C)=C(CC(C)C)c5ccc(Cl)cc5)CC4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide?

The InChIKey is XMUGEDRANQWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClF2N6O6S/c1-26(2)21-34(29-5-9-31(40)10-6-29)27(3)24-45-17-19-47(20-18-45)32-11-7-30(8-12-32)38(50)44-55(53,54)33-22-35(41)37(36(23-33)48(51)52)43-25-39(42)13-15-46(16-14-39)28(4)49/h5-12,22-23,26,43H,13-21,24-25H2,1-4H3,(H,44,50).

What are the key properties of N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide?

N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide has a molecular weight of 801.36 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1-acetyl-4-fluoropiperidin-4-yl)methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 156699809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).