1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

C21H28F6N2O8S3 — CID 58240351

IUPAC1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C1(c2ccccc2)OCCO1
InChIInChI=1S/C21H28F6N2O8S3/c1-16(18(36-13-14-37-18)17-9-5-3-6-10-17)15-29(38(2,30)31)40(34,35)21(26,27)19(22,23)20(24,25)39(32,33)28-11-7-4-8-12-28/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3
InChIKeyFRNIBAZGSQUBIX-UHFFFAOYSA-N
MW646.65 g/mol
LogP2.75
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (PubChem CID 58240351) has the molecular formula C21H28F6N2O8S3 and a molecular weight of 646.65 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
PubChem CID58240351
Molecular FormulaC21H28F6N2O8S3
Molecular Weight646.65 g/mol
Exact Mass646.09
IUPAC Name1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide
SMILESCC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1)C1(c2ccccc2)OCCO1
InChIInChI=1S/C21H28F6N2O8S3/c1-16(18(36-13-14-37-18)17-9-5-3-6-10-17)15-29(38(2,30)31)40(34,35)21(26,27)19(22,23)20(24,25)39(32,33)28-11-7-4-8-12-28/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3
InChIKeyFRNIBAZGSQUBIX-UHFFFAOYSA-N
XLogP2.75
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.65
LogP ≤ 52.75
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-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide (CID 58240351) is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is CC(CN(S(C)(=O)=O)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-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
The InChIKey is FRNIBAZGSQUBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6N2O8S3/c1-16(18(36-13-14-37-18)17-9-5-3-6-10-17)15-29(38(2,30)31)40(34,35)21(26,27)19(22,23)20(24,25)39(32,33)28-11-7-4-8-12-28/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide has a molecular weight of 646.65 g/mol, XLogP of 2.75, 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-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-piperidin-1-ylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 58240351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).