N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

C24H29ClFN3O4S — CID 140546065

About N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (PubChem CID 140546065) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
• PubChem CID: 140546065
• Molecular Formula: C24H29ClFN3O4S
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(/C=C/C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(NS(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C24H29ClFN3O4S/c1-16-14-29(17(2)13-28(16)15-18-5-8-20(26)9-6-18)24(30)10-7-19-11-23(33-3)21(25)12-22(19)27-34(4,31)32/h5-12,16-17,27H,13-15H2,1-4H3/b10-7+
• InChIKey: PENYPUDAOPAQLW-JXMROGBWSA-N
• XLogP: 3.99
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (CID 140546065) is N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is COc1cc(/C=C/C(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(NS(C)(=O)=O)cc1Cl.

What is the InChIKey of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

The InChIKey is PENYPUDAOPAQLW-JXMROGBWSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-16-14-29(17(2)13-28(16)15-18-5-8-20(26)9-6-18)24(30)10-7-19-11-23(33-3)21(25)12-22(19)27-34(4,31)32/h5-12,16-17,27H,13-15H2,1-4H3/b10-7+.

What are the key properties of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide has a molecular weight of 510.03 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 140546065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).