1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C20H23F9N2O8S3 — CID 58240362

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F9N2O8S3/c21-17(22,18(23,24)40(32,33)30-10-5-2-6-11-30)19(25,26)41(34,35)31(42(36,37)20(27,28)29)12-9-16(38-13-14-39-16)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2
InChIKeyPIVLVXSSDASMND-UHFFFAOYSA-N
MW686.59 g/mol
LogP3.39
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 58240362) has the molecular formula C20H23F9N2O8S3 and a molecular weight of 686.59 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID58240362
Molecular FormulaC20H23F9N2O8S3
Molecular Weight686.59 g/mol
Exact Mass686.05
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H23F9N2O8S3/c21-17(22,18(23,24)40(32,33)30-10-5-2-6-11-30)19(25,26)41(34,35)31(42(36,37)20(27,28)29)12-9-16(38-13-14-39-16)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2
InChIKeyPIVLVXSSDASMND-UHFFFAOYSA-N
XLogP3.39
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 58240362) is 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is O=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is PIVLVXSSDASMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F9N2O8S3/c21-17(22,18(23,24)40(32,33)30-10-5-2-6-11-30)19(25,26)41(34,35)31(42(36,37)20(27,28)29)12-9-16(38-13-14-39-16)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 686.59 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 58240362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).