(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid

C21H26ClF4N5O7S — CID 68629454

About (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid (PubChem CID 68629454) has the molecular formula C21H26ClF4N5O7S and a molecular weight of 603.98 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68629454
• Molecular Formula: C21H26ClF4N5O7S
• Molecular Weight: 603.98 g/mol
• Exact Mass: 603.12
• IUPAC Name: (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)C(N)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25ClFN5O5S.C2HF3O2/c1-24-6-8-25(9-7-24)19(29)17(18(22)28)23-32(30,31)14-11-12(21)10-13(16(14)20)26-5-3-2-4-15(26)27;3-2(4,5)1(6)7/h10-11,17,23H,2-9H2,1H3,(H2,22,28);(H,6,7)/t17-;/m0./s1
• InChIKey: WWQVVPKLZGWOCS-LMOVPXPDSA-N
• XLogP: 0.54
• TPSA: 170.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.98
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid (CID 68629454) is (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)C(N)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is WWQVVPKLZGWOCS-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H25ClFN5O5S.C2HF3O2/c1-24-6-8-25(9-7-24)19(29)17(18(22)28)23-32(30,31)14-11-12(21)10-13(16(14)20)26-5-3-2-4-15(26)27;3-2(4,5)1(6)7/h10-11,17,23H,2-9H2,1H3,(H2,22,28);(H,6,7)/t17-;/m0./s1.

What are the key properties of (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.98 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68629454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).