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

C21H25F9N2O8S3 — CID 88946849

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C1(c2ccccc2)OCCO1
InChIInChI=1S/C21H25F9N2O8S3/c1-15(17(39-12-13-40-17)16-8-4-2-5-9-16)14-32(43(37,38)21(28,29)30)42(35,36)20(26,27)18(22,23)19(24,25)41(33,34)31-10-6-3-7-11-31/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3
InChIKeyMSNHCFRMIXEPBT-UHFFFAOYSA-N
MW700.62 g/mol
LogP3.64
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-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)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 88946849) has the molecular formula C21H25F9N2O8S3 and a molecular weight of 700.62 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-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)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID88946849
Molecular FormulaC21H25F9N2O8S3
Molecular Weight700.62 g/mol
Exact Mass700.06
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C1(c2ccccc2)OCCO1
InChIInChI=1S/C21H25F9N2O8S3/c1-15(17(39-12-13-40-17)16-8-4-2-5-9-16)14-32(43(37,38)21(28,29)30)42(35,36)20(26,27)18(22,23)19(24,25)41(33,34)31-10-6-3-7-11-31/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3
InChIKeyMSNHCFRMIXEPBT-UHFFFAOYSA-N
XLogP3.64
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.62
LogP ≤ 53.64
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)propyl]-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)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 88946849) is 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-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)propyl]-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)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(CN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C1(c2ccccc2)OCCO1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is MSNHCFRMIXEPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F9N2O8S3/c1-15(17(39-12-13-40-17)16-8-4-2-5-9-16)14-32(43(37,38)21(28,29)30)42(35,36)20(26,27)18(22,23)19(24,25)41(33,34)31-10-6-3-7-11-31/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-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)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 700.62 g/mol, XLogP of 3.64, 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)propyl]-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 88946849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).