4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide

C26H29F3N4O2S2 — CID 171478765

About 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide

4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide (PubChem CID 171478765) has the molecular formula C26H29F3N4O2S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide
• PubChem CID: 171478765
• Molecular Formula: C26H29F3N4O2S2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.17
• IUPAC Name: 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide
• SMILES: C[C@@H](C#Cc1sc2c(NC3CCN(C)CC3)cccc2c1CC(F)(F)F)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C26H29F3N4O2S2/c1-17(31-18-7-9-20(10-8-18)37(30,34)35)6-11-24-22(16-26(27,28)29)21-4-3-5-23(25(21)36-24)32-19-12-14-33(2)15-13-19/h3-5,7-10,17,19,31-32H,12-16H2,1-2H3,(H2,30,34,35)/t17-/m0/s1
• InChIKey: BWEHNCFTEDJEAK-KRWDZBQOSA-N
• XLogP: 5.01
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide (CID 171478765) is 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide is C[C@@H](C#Cc1sc2c(NC3CCN(C)CC3)cccc2c1CC(F)(F)F)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide?

The InChIKey is BWEHNCFTEDJEAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F3N4O2S2/c1-17(31-18-7-9-20(10-8-18)37(30,34)35)6-11-24-22(16-26(27,28)29)21-4-3-5-23(25(21)36-24)32-19-12-14-33(2)15-13-19/h3-5,7-10,17,19,31-32H,12-16H2,1-2H3,(H2,30,34,35)/t17-/m0/s1.

What are the key properties of 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide?

4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide has a molecular weight of 550.67 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-4-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]but-3-yn-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171478765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).