2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide

C24H31F6N3O5S3 — CID 87058671

About 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide

2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide (PubChem CID 87058671) has the molecular formula C24H31F6N3O5S3 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide
• PubChem CID: 87058671
• Molecular Formula: C24H31F6N3O5S3
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.13
• IUPAC Name: 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide
• SMILES: CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C24H31F6N3O5S3/c1-17(2)13-32(40(35,36)16-23(25,26)27)15-20-14-31(41(37,38)21-5-4-12-39-21)10-11-33(20)19-8-6-18(7-9-19)22(3,34)24(28,29)30/h4-9,12,17,20,34H,10-11,13-16H2,1-3H3/t20-,22-/m1/s1
• InChIKey: FPCDALVOIIQRGF-IFMALSPDSA-N
• XLogP: 4.25
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide (CID 87058671) is 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide is CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)CC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide?

The InChIKey is FPCDALVOIIQRGF-IFMALSPDSA-N. The full InChI is InChI=1S/C24H31F6N3O5S3/c1-17(2)13-32(40(35,36)16-23(25,26)27)15-20-14-31(41(37,38)21-5-4-12-39-21)10-11-33(20)19-8-6-18(7-9-19)22(3,34)24(28,29)30/h4-9,12,17,20,34H,10-11,13-16H2,1-3H3/t20-,22-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide?

2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide has a molecular weight of 651.72 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 87058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).