tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium

C52H62ClF3N6O7S4 — CID 173012086

About tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium

tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium (PubChem CID 173012086) has the molecular formula C52H62ClF3N6O7S4 and a molecular weight of 1103.82 g/mol. Its IUPAC name is tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
• PubChem CID: 173012086
• Molecular Formula: C52H62ClF3N6O7S4
• Molecular Weight: 1103.82 g/mol
• Exact Mass: 1102.32
• IUPAC Name: tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCN(CCO)CC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C52H62ClF3N6O7S4/c1-51(2,3)71(65)58-49(46-12-8-7-11-45(46)37-13-17-40(53)18-14-37)38-23-27-62(28-24-38)42-19-15-39(16-20-42)50(64)59-73(68,69)44-21-22-47(48(35-44)72(66,67)52(54,55)56)57-41(36-70-43-9-5-4-6-10-43)25-26-60-29-31-61(32-30-60)33-34-63/h4-22,35,38,41,49,57-58,63H,23-34,36H2,1-3H3,(H,59,64)/t41-,49-,71?/m1/s1
• InChIKey: IFOJBLXJRYMQDK-DNLPEKJSSA-N
• XLogP: 9.00
• TPSA: 174.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.82
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium (CID 173012086) is tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCN(CCO)CC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1.

What is the InChIKey of tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?

The InChIKey is IFOJBLXJRYMQDK-DNLPEKJSSA-N. The full InChI is InChI=1S/C52H62ClF3N6O7S4/c1-51(2,3)71(65)58-49(46-12-8-7-11-45(46)37-13-17-40(53)18-14-37)38-23-27-62(28-24-38)42-19-15-39(16-20-42)50(64)59-73(68,69)44-21-22-47(48(35-44)72(66,67)52(54,55)56)57-41(36-70-43-9-5-4-6-10-43)25-26-60-29-31-61(32-30-60)33-34-63/h4-22,35,38,41,49,57-58,63H,23-34,36H2,1-3H3,(H,59,64)/t41-,49-,71?/m1/s1.

What are the key properties of tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?

tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium has a molecular weight of 1103.82 g/mol, XLogP of 9.00, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 173012086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).