N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C22H24ClF2N3O3S — CID 68535488

About N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 68535488) has the molecular formula C22H24ClF2N3O3S and a molecular weight of 483.97 g/mol. Its IUPAC name is N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
• PubChem CID: 68535488
• Molecular Formula: C22H24ClF2N3O3S
• Molecular Weight: 483.97 g/mol
• Exact Mass: 483.12
• IUPAC Name: N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(F)c(Cl)cc1NS(C)(=O)=O
• InChI: InChI=1S/C22H24ClF2N3O3S/c1-15-13-27(14-16-3-6-18(24)7-4-16)9-10-28(15)22(29)8-5-17-11-20(25)19(23)12-21(17)26-32(2,30)31/h3-8,11-12,15,26H,9-10,13-14H2,1-2H3/t15-/m1/s1
• InChIKey: JTFRLPSCLRRZFU-OAHLLOKOSA-N
• XLogP: 3.74
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.97
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?

The IUPAC name of N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 68535488) is N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(F)c(Cl)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?

The InChIKey is JTFRLPSCLRRZFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3S/c1-15-13-27(14-16-3-6-18(24)7-4-16)9-10-28(15)22(29)8-5-17-11-20(25)19(23)12-21(17)26-32(2,30)31/h3-8,11-12,15,26H,9-10,13-14H2,1-2H3/t15-/m1/s1.

What are the key properties of N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?

N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 483.97 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-fluoro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 68535488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).