5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane

C43H45F6N7O5S2 — CID 161379816

About 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane

5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane (PubChem CID 161379816) has the molecular formula C43H45F6N7O5S2 and a molecular weight of 918.00 g/mol. Its IUPAC name is 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane.

Molecular Properties

• Compound Name: 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane
• PubChem CID: 161379816
• Molecular Formula: C43H45F6N7O5S2
• Molecular Weight: 918.00 g/mol
• Exact Mass: 917.28
• IUPAC Name: 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane
• SMILES: CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Cc3cccc(CC4CCC(=O)NC4=O)c3)[C@H](C(F)(F)F)C2)c(C2CC2)c1.S
• InChI: InChI=1S/C43H43F6N7O5S.H2S/c1-41(2)39(60)55(30-20-33(42(44,45)46)34(21-50)51-22-30)40(62)56(41)29-9-10-35(32(19-29)27-6-7-27)61-15-14-53-12-13-54(36(24-53)43(47,48)49)23-31(57)18-26-5-3-4-25(16-26)17-28-8-11-37(58)52-38(28)59;/h3-5,9-10,16,19-20,22,27-28,36H,6-8,11-15,17-18,23-24H2,1-2H3,(H,52,58,59);1H2/t28?,36-;/m0./s1
• InChIKey: VROPGQYUNHWNAR-HTPYZFHUSA-N
• XLogP: 6.21
• TPSA: 139.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane?

The IUPAC name of 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane (CID 161379816) is 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane.

What is the SMILES notation for 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane?

The canonical SMILES for 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Cc3cccc(CC4CCC(=O)NC4=O)c3)[C@H](C(F)(F)F)C2)c(C2CC2)c1.S.

What is the InChIKey of 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane?

The InChIKey is VROPGQYUNHWNAR-HTPYZFHUSA-N. The full InChI is InChI=1S/C43H43F6N7O5S.H2S/c1-41(2)39(60)55(30-20-33(42(44,45)46)34(21-50)51-22-30)40(62)56(41)29-9-10-35(32(19-29)27-6-7-27)61-15-14-53-12-13-54(36(24-53)43(47,48)49)23-31(57)18-26-5-3-4-25(16-26)17-28-8-11-37(58)52-38(28)59;/h3-5,9-10,16,19-20,22,27-28,36H,6-8,11-15,17-18,23-24H2,1-2H3,(H,52,58,59);1H2/t28?,36-;/m0./s1.

What are the key properties of 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane?

5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane has a molecular weight of 918.00 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-cyclopropyl-4-[2-[(3S)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-(trifluoromethyl)piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile;sulfane is sourced from PubChem (CID 161379816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).