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

C33H38F3N3O4S — CID 123400892

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

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide (PubChem CID 123400892) has the molecular formula C33H38F3N3O4S and a molecular weight of 629.75 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]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide
• PubChem CID: 123400892
• Molecular Formula: C33H38F3N3O4S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.25
• IUPAC Name: N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide
• SMILES: CC1CNCC(CCCc2c(F)cccc2NC(=O)CC2(c3ccc(F)c(F)c3)CCOCC2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H38F3N3O4S/c1-23-21-37-22-25(39(23)44(41,42)26-8-3-2-4-9-26)7-5-10-27-28(34)11-6-12-31(27)38-32(40)20-33(15-17-43-18-16-33)24-13-14-29(35)30(36)19-24/h2-4,6,8-9,11-14,19,23,25,37H,5,7,10,15-18,20-22H2,1H3,(H,38,40)
• InChIKey: TUVNMDZTBSFUDB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]acetamide?

The IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide (CID 123400892) is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide.

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]acetamide?

The canonical SMILES for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide is CC1CNCC(CCCc2c(F)cccc2NC(=O)CC2(c3ccc(F)c(F)c3)CCOCC2)N1S(=O)(=O)c1ccccc1.

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]acetamide?

The InChIKey is TUVNMDZTBSFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O4S/c1-23-21-37-22-25(39(23)44(41,42)26-8-3-2-4-9-26)7-5-10-27-28(34)11-6-12-31(27)38-32(40)20-33(15-17-43-18-16-33)24-13-14-29(35)30(36)19-24/h2-4,6,8-9,11-14,19,23,25,37H,5,7,10,15-18,20-22H2,1H3,(H,38,40).

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]acetamide?

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-2-[4-(3,4-difluorophenyl)oxan-4-yl]acetamide has a molecular weight of 629.75 g/mol, XLogP of 5.55, 10 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]acetamide is sourced from PubChem (CID 123400892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).