N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide

C36H38ClF2N3O3S — CID 123921807

About N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide (PubChem CID 123921807) has the molecular formula C36H38ClF2N3O3S and a molecular weight of 666.23 g/mol. Its IUPAC name is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
• PubChem CID: 123921807
• Molecular Formula: C36H38ClF2N3O3S
• Molecular Weight: 666.23 g/mol
• Exact Mass: 665.23
• IUPAC Name: N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
• SMILES: CC1CNCC(CCCc2c(F)cccc2NC(=O)CC(Cc2ccc(F)cc2)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H38ClF2N3O3S/c1-25-23-40-24-31(42(25)46(44,45)32-8-3-2-4-9-32)7-5-10-33-34(39)11-6-12-35(33)41-36(43)22-28(27-15-17-29(37)18-16-27)21-26-13-19-30(38)20-14-26/h2-4,6,8-9,11-20,25,28,31,40H,5,7,10,21-24H2,1H3,(H,41,43)
• InChIKey: SZVVAQXRHQQGMI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

The IUPAC name of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide (CID 123921807) is N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide.

What is the SMILES notation for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

The canonical SMILES for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide is CC1CNCC(CCCc2c(F)cccc2NC(=O)CC(Cc2ccc(F)cc2)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

The InChIKey is SZVVAQXRHQQGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF2N3O3S/c1-25-23-40-24-31(42(25)46(44,45)32-8-3-2-4-9-32)7-5-10-33-34(39)11-6-12-35(33)41-36(43)22-28(27-15-17-29(37)18-16-27)21-26-13-19-30(38)20-14-26/h2-4,6,8-9,11-20,25,28,31,40H,5,7,10,21-24H2,1H3,(H,41,43).

What are the key properties of N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide?

N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide has a molecular weight of 666.23 g/mol, XLogP of 7.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide is sourced from PubChem (CID 123921807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).