2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide

C29H40ClFN4O4S — CID 123976978

About 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide

2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide (PubChem CID 123976978) has the molecular formula C29H40ClFN4O4S and a molecular weight of 595.18 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide
• PubChem CID: 123976978
• Molecular Formula: C29H40ClFN4O4S
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.24
• IUPAC Name: 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide
• SMILES: CC1CNCC(CCCc2c(F)cccc2NC(=O)C(N)C(c2ccc(Cl)cc2)C2CCOCC2)N1S(C)(=O)=O
• InChI: InChI=1S/C29H40ClFN4O4S/c1-19-17-33-18-23(35(19)40(2,37)38)5-3-6-24-25(31)7-4-8-26(24)34-29(36)28(32)27(21-13-15-39-16-14-21)20-9-11-22(30)12-10-20/h4,7-12,19,21,23,27-28,33H,3,5-6,13-18,32H2,1-2H3,(H,34,36)
• InChIKey: BKURSMLFMLICPZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide?

The IUPAC name of 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide (CID 123976978) is 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide.

What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide?

The canonical SMILES for 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide is CC1CNCC(CCCc2c(F)cccc2NC(=O)C(N)C(c2ccc(Cl)cc2)C2CCOCC2)N1S(C)(=O)=O.

What is the InChIKey of 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide?

The InChIKey is BKURSMLFMLICPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClFN4O4S/c1-19-17-33-18-23(35(19)40(2,37)38)5-3-6-24-25(31)7-4-8-26(24)34-29(36)28(32)27(21-13-15-39-16-14-21)20-9-11-22(30)12-10-20/h4,7-12,19,21,23,27-28,33H,3,5-6,13-18,32H2,1-2H3,(H,34,36).

What are the key properties of 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide?

2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 595.18 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-(6-methyl-1-methylsulfonylpiperazin-2-yl)propyl]phenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 123976978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).