2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane

C28H34ClF3N4O3S — CID 167539037

About 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane

2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane (PubChem CID 167539037) has the molecular formula C28H34ClF3N4O3S and a molecular weight of 599.12 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane
• PubChem CID: 167539037
• Molecular Formula: C28H34ClF3N4O3S
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.20
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane
• SMILES: CN(C)C(=O)c1ccc(N2CCN(C3CC4(C3)CN(C(=O)[C@@](O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1Cl.S
• InChI: InChI=1S/C28H32ClF3N4O3.H2S/c1-33(2)24(37)22-9-8-20(14-23(22)29)34-10-12-35(13-11-34)21-15-26(16-21)17-36(18-26)25(38)27(39,28(30,31)32)19-6-4-3-5-7-19;/h3-9,14,21,39H,10-13,15-18H2,1-2H3;1H2/t27-;/m0./s1
• InChIKey: AXTQFBYYPYROLD-YCBFMBTMSA-N
• XLogP: 3.72
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane (CID 167539037) is 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane is CN(C)C(=O)c1ccc(N2CCN(C3CC4(C3)CN(C(=O)[C@@](O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1Cl.S.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane?

The InChIKey is AXTQFBYYPYROLD-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H32ClF3N4O3.H2S/c1-33(2)24(37)22-9-8-20(14-23(22)29)34-10-12-35(13-11-34)21-15-26(16-21)17-36(18-26)25(38)27(39,28(30,31)32)19-6-4-3-5-7-19;/h3-9,14,21,39H,10-13,15-18H2,1-2H3;1H2/t27-;/m0./s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane?

2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane has a molecular weight of 599.12 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane is sourced from PubChem (CID 167539037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).