2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide

C33H41ClFN5O4S — CID 123294452

About 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide

2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide (PubChem CID 123294452) has the molecular formula C33H41ClFN5O4S and a molecular weight of 658.24 g/mol. Its IUPAC name is 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
• PubChem CID: 123294452
• Molecular Formula: C33H41ClFN5O4S
• Molecular Weight: 658.24 g/mol
• Exact Mass: 657.26
• IUPAC Name: 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
• SMILES: CC1CNCC(CCCc2c(F)cncc2NC(=O)C(N)C(c2ccc(Cl)cc2)C2CCOCC2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H41ClFN5O4S/c1-22-18-37-19-26(40(22)45(42,43)27-7-3-2-4-8-27)6-5-9-28-29(35)20-38-21-30(28)39-33(41)32(36)31(24-14-16-44-17-15-24)23-10-12-25(34)13-11-23/h2-4,7-8,10-13,20-22,24,26,31-32,37H,5-6,9,14-19,36H2,1H3,(H,39,41)
• InChIKey: KJILXCURQFFDLC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.24
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?

The IUPAC name of 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide (CID 123294452) is 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide.

What is the SMILES notation for 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?

The canonical SMILES for 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide is CC1CNCC(CCCc2c(F)cncc2NC(=O)C(N)C(c2ccc(Cl)cc2)C2CCOCC2)N1S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?

The InChIKey is KJILXCURQFFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClFN5O4S/c1-22-18-37-19-26(40(22)45(42,43)27-7-3-2-4-8-27)6-5-9-28-29(35)20-38-21-30(28)39-33(41)32(36)31(24-14-16-44-17-15-24)23-10-12-25(34)13-11-23/h2-4,7-8,10-13,20-22,24,26,31-32,37H,5-6,9,14-19,36H2,1H3,(H,39,41).

What are the key properties of 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?

2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 658.24 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 123294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).