N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide

C24H25F4N3O5S3 — CID 66583902

About N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide

N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide (PubChem CID 66583902) has the molecular formula C24H25F4N3O5S3 and a molecular weight of 607.67 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide
• PubChem CID: 66583902
• Molecular Formula: C24H25F4N3O5S3
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.09
• IUPAC Name: N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CS(=O)(=O)Nc2cccc(F)c2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F4N3O5S3/c1-23(32,24(26,27)28)17-7-9-20(10-8-17)31-12-11-30(39(35,36)22-6-3-13-37-22)15-21(31)16-38(33,34)29-19-5-2-4-18(25)14-19/h2-10,13-14,21,29,32H,11-12,15-16H2,1H3/t21-,23?/m1/s1
• InChIKey: LPIMBLXTRBBXBK-FKHAVUOCSA-N
• XLogP: 3.98
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide?

The IUPAC name of N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide (CID 66583902) is N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide.

What is the SMILES notation for N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide?

The canonical SMILES for N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CS(=O)(=O)Nc2cccc(F)c2)cc1)C(F)(F)F.

What is the InChIKey of N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide?

The InChIKey is LPIMBLXTRBBXBK-FKHAVUOCSA-N. The full InChI is InChI=1S/C24H25F4N3O5S3/c1-23(32,24(26,27)28)17-7-9-20(10-8-17)31-12-11-30(39(35,36)22-6-3-13-37-22)15-21(31)16-38(33,34)29-19-5-2-4-18(25)14-19/h2-10,13-14,21,29,32H,11-12,15-16H2,1H3/t21-,23?/m1/s1.

What are the key properties of N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide?

N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide has a molecular weight of 607.67 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-1-[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methanesulfonamide is sourced from PubChem (CID 66583902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).