(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide

C19H23ClF3N5O5S — CID 70662316

About (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide (PubChem CID 70662316) has the molecular formula C19H23ClF3N5O5S and a molecular weight of 525.94 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
• PubChem CID: 70662316
• Molecular Formula: C19H23ClF3N5O5S
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.11
• IUPAC Name: (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
• SMILES: NC(=O)[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C19H23ClF3N5O5S/c20-15-12(28-6-2-5-14(28)29)3-1-4-13(15)34(32,33)25-16(17(24)30)18(31)27-9-7-26(8-10-27)11-19(21,22)23/h1,3-4,16,25H,2,5-11H2,(H2,24,30)/t16-/m0/s1
• InChIKey: XIMSYIZQVXRYET-INIZCTEOSA-N
• XLogP: 0.31
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

The IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide (CID 70662316) is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide is NC(=O)[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

The InChIKey is XIMSYIZQVXRYET-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClF3N5O5S/c20-15-12(28-6-2-5-14(28)29)3-1-4-13(15)34(32,33)25-16(17(24)30)18(31)27-9-7-26(8-10-27)11-19(21,22)23/h1,3-4,16,25H,2,5-11H2,(H2,24,30)/t16-/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide?

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide has a molecular weight of 525.94 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 70662316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).