N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide

C35H40F3N3O4S — CID 123630105

About N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide (PubChem CID 123630105) has the molecular formula C35H40F3N3O4S and a molecular weight of 655.78 g/mol. Its IUPAC name is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide
• PubChem CID: 123630105
• Molecular Formula: C35H40F3N3O4S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.27
• IUPAC Name: N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide
• SMILES: C=CC(C(=O)Nc1cccc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C1(c2ccc(F)c(F)c2)CCOCC1
• InChI: InChI=1S/C35H40F3N3O4S/c1-3-29(35(17-19-45-20-18-35)25-15-16-31(37)32(38)21-25)34(42)40-33-14-8-13-30(36)28(33)12-7-9-26-23-39-22-24(2)41(26)46(43,44)27-10-5-4-6-11-27/h3-6,8,10-11,13-16,21,24,26,29,39H,1,7,9,12,17-20,22-23H2,2H3,(H,40,42)
• InChIKey: IQCGXIMASPEPLB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide?

The IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide (CID 123630105) is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide.

What is the SMILES notation for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide?

The canonical SMILES for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide is C=CC(C(=O)Nc1cccc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccccc1)C1(c2ccc(F)c(F)c2)CCOCC1.

What is the InChIKey of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide?

The InChIKey is IQCGXIMASPEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O4S/c1-3-29(35(17-19-45-20-18-35)25-15-16-31(37)32(38)21-25)34(42)40-33-14-8-13-30(36)28(33)12-7-9-26-23-39-22-24(2)41(26)46(43,44)27-10-5-4-6-11-27/h3-6,8,10-11,13-16,21,24,26,29,39H,1,7,9,12,17-20,22-23H2,2H3,(H,40,42).

What are the key properties of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide?

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide has a molecular weight of 655.78 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]but-3-enamide is sourced from PubChem (CID 123630105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).