2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C22H28F3N3O5S3 — CID 66582451

About 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582451) has the molecular formula C22H28F3N3O5S3 and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 66582451
• Molecular Formula: C22H28F3N3O5S3
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.11
• IUPAC Name: 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(=O)(=O)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O5S3/c1-21(29,22(23,24)25)17-4-6-18(7-5-17)28-9-8-27(36(32,33)20-3-2-12-34-20)16-19(28)15-26-10-13-35(30,31)14-11-26/h2-7,12,19,29H,8-11,13-16H2,1H3/t19-,21?/m0/s1
• InChIKey: IAEOBDLQHSKOCI-ZQRQZVKFSA-N
• XLogP: 2.13
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582451) is 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(=O)(=O)CC2)cc1)C(F)(F)F.

What is the InChIKey of 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is IAEOBDLQHSKOCI-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H28F3N3O5S3/c1-21(29,22(23,24)25)17-4-6-18(7-5-17)28-9-8-27(36(32,33)20-3-2-12-34-20)16-19(28)15-26-10-13-35(30,31)14-11-26/h2-7,12,19,29H,8-11,13-16H2,1H3/t19-,21?/m0/s1.

What are the key properties of 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 567.68 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).