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

C20H26ClF4N5O4S — CID 67155342

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-oxopiperidin-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-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 67155342) has the molecular formula C20H26ClF4N5O4S and a molecular weight of 543.97 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-oxopiperidin-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-oxopiperidin-1-yl)benzenesulfonamide
• PubChem CID: 67155342
• Molecular Formula: C20H26ClF4N5O4S
• Molecular Weight: 543.97 g/mol
• Exact Mass: 543.13
• 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-oxopiperidin-1-yl)benzenesulfonamide
• SMILES: NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C20H26ClF4N5O4S/c21-18-15(30-4-2-1-3-17(30)31)9-13(22)10-16(18)35(33,34)27-14(11-26)19(32)29-7-5-28(6-8-29)12-20(23,24)25/h9-10,14,27H,1-8,11-12,26H2/t14-/m0/s1
• InChIKey: SBHYHXVXSUJEFQ-AWEZNQCLSA-N
• XLogP: 1.31
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.97
LogP ≤ 5	1.31
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-oxopiperidin-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-oxopiperidin-1-yl)benzenesulfonamide (CID 67155342) 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-oxopiperidin-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-oxopiperidin-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-oxopiperidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=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-oxopiperidin-1-yl)benzenesulfonamide?

The InChIKey is SBHYHXVXSUJEFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26ClF4N5O4S/c21-18-15(30-4-2-1-3-17(30)31)9-13(22)10-16(18)35(33,34)27-14(11-26)19(32)29-7-5-28(6-8-29)12-20(23,24)25/h9-10,14,27H,1-8,11-12,26H2/t14-/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-oxopiperidin-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-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 543.97 g/mol, XLogP of 1.31, 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-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 67155342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).