N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C19H24ClF4N5O4S — CID 67155163

About N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 67155163) has the molecular formula C19H24ClF4N5O4S and a molecular weight of 529.94 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
• PubChem CID: 67155163
• Molecular Formula: C19H24ClF4N5O4S
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
• SMILES: NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C19H24ClF4N5O4S/c20-17-14(29-3-1-2-16(29)30)8-12(21)9-15(17)34(32,33)26-13(10-25)18(31)28-6-4-27(5-7-28)11-19(22,23)24/h8-9,13,26H,1-7,10-11,25H2/t13-/m0/s1
• InChIKey: BKTHBGFUXBLSGJ-ZDUSSCGKSA-N
• XLogP: 0.92
• TPSA: 116.05 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	529.94
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?

The IUPAC name of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 67155163) is N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

What is the SMILES notation for N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?

The canonical SMILES for N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?

The InChIKey is BKTHBGFUXBLSGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24ClF4N5O4S/c20-17-14(29-3-1-2-16(29)30)8-12(21)9-15(17)34(32,33)26-13(10-25)18(31)28-6-4-27(5-7-28)11-19(22,23)24/h8-9,13,26H,1-7,10-11,25H2/t13-/m0/s1.

What are the key properties of N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?

N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 529.94 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]-2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 67155163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).