(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C24H24F4N2O4S3 — CID 70655485

About (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 70655485) has the molecular formula C24H24F4N2O4S3 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• PubChem CID: 70655485
• Molecular Formula: C24H24F4N2O4S3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.08
• IUPAC Name: (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
• SMILES: C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2C[S@](=O)c2ccc(F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H24F4N2O4S3/c1-23(31,24(26,27)28)17-4-8-19(9-5-17)30-13-12-29(37(33,34)22-3-2-14-35-22)15-20(30)16-36(32)21-10-6-18(25)7-11-21/h2-11,14,20,31H,12-13,15-16H2,1H3/t20-,23+,36+/m1/s1
• InChIKey: JNZHOKNBXPPAFP-NEBKOWPMSA-N
• XLogP: 4.34
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 70655485) is (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2C[S@](=O)c2ccc(F)cc2)cc1)C(F)(F)F.

What is the InChIKey of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

The InChIKey is JNZHOKNBXPPAFP-NEBKOWPMSA-N. The full InChI is InChI=1S/C24H24F4N2O4S3/c1-23(31,24(26,27)28)17-4-8-19(9-5-17)30-13-12-29(37(33,34)22-3-2-14-35-22)15-20(30)16-36(32)21-10-6-18(25)7-11-21/h2-11,14,20,31H,12-13,15-16H2,1H3/t20-,23+,36+/m1/s1.

What are the key properties of (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?

(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 576.66 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 70655485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).