2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane

C49H56ClN5O7S2 — CID 161142788

About 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane (PubChem CID 161142788) has the molecular formula C49H56ClN5O7S2 and a molecular weight of 926.60 g/mol. Its IUPAC name is 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane.

Molecular Properties

• Compound Name: 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane
• PubChem CID: 161142788
• Molecular Formula: C49H56ClN5O7S2
• Molecular Weight: 926.60 g/mol
• Exact Mass: 925.33
• IUPAC Name: 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=C[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCCc3cccc4c3CN(C3CCC(=O)CC3)C4=O)cc1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C49H54ClN5O7S.H2S/c1-31-32(2)63-49-46(31)43(35-9-11-37(50)12-10-35)28-36(47-53-52-33(3)55(47)49)29-45(57)51-38-13-19-41(20-14-38)62-27-26-61-25-24-60-23-22-59-21-5-7-34-6-4-8-42-44(34)30-54(48(42)58)39-15-17-40(56)18-16-39;/h4,6,8-14,19-20,28,36,39H,5,7,15-18,21-27,29-30H2,1-3H3,(H,51,57);1H2/t36-;/m0./s1
• InChIKey: UNQXTXIYQPGHTB-KGLWNCEWSA-N
• XLogP: 9.11
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.60
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

The IUPAC name of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane (CID 161142788) is 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane.

What is the SMILES notation for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

The canonical SMILES for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=C[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCCc3cccc4c3CN(C3CCC(=O)CC3)C4=O)cc1)c1nnc(C)n1-2.S.

What is the InChIKey of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

The InChIKey is UNQXTXIYQPGHTB-KGLWNCEWSA-N. The full InChI is InChI=1S/C49H54ClN5O7S.H2S/c1-31-32(2)63-49-46(31)43(35-9-11-37(50)12-10-35)28-36(47-53-52-33(3)55(47)49)29-45(57)51-38-13-19-41(20-14-38)62-27-26-61-25-24-60-23-22-59-21-5-7-34-6-4-8-42-44(34)30-54(48(42)58)39-15-17-40(56)18-16-39;/h4,6,8-14,19-20,28,36,39H,5,7,15-18,21-27,29-30H2,1-3H3,(H,51,57);1H2/t36-;/m0./s1.

What are the key properties of 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane has a molecular weight of 926.60 g/mol, XLogP of 9.11, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[4-[2-[2-[2-[3-[1-oxo-2-(4-oxocyclohexyl)-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane is sourced from PubChem (CID 161142788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).