4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane

C20H24ClF4NO4S3 — CID 158798023

IUPAC4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane
SMILESCC.O=S(=O)(Cl)c1c(F)c(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1F.S
InChIInChI=1S/C18H16ClF4NO4S2.C2H6.H2S/c19-29(25,26)17-13(20)15(22)18(16(23)14(17)21)30(27,28)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11;1-2;/h1-5,12H,6-10H2;1-2H3;1H2
InChIKeyITCLQQXYVPBLNW-UHFFFAOYSA-N
MW550.06 g/mol
LogP4.95
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane

4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane (PubChem CID 158798023) has the molecular formula C20H24ClF4NO4S3 and a molecular weight of 550.06 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane
PubChem CID158798023
Molecular FormulaC20H24ClF4NO4S3
Molecular Weight550.06 g/mol
Exact Mass549.05
IUPAC Name4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane
SMILESCC.O=S(=O)(Cl)c1c(F)c(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1F.S
InChIInChI=1S/C18H16ClF4NO4S2.C2H6.H2S/c19-29(25,26)17-13(20)15(22)18(16(23)14(17)21)30(27,28)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11;1-2;/h1-5,12H,6-10H2;1-2H3;1H2
InChIKeyITCLQQXYVPBLNW-UHFFFAOYSA-N
XLogP4.95
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane (CID 158798023) is 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane is CC.O=S(=O)(Cl)c1c(F)c(F)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(F)c1F.S.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane?
The InChIKey is ITCLQQXYVPBLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4NO4S2.C2H6.H2S/c19-29(25,26)17-13(20)15(22)18(16(23)14(17)21)30(27,28)24-8-6-12(7-9-24)10-11-4-2-1-3-5-11;1-2;/h1-5,12H,6-10H2;1-2H3;1H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane?
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane has a molecular weight of 550.06 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane is sourced from PubChem (CID 158798023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).