1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C12H17F9N2O6S3 — CID 123388148

IUPAC1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCN1CCCC(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F9N2O6S3/c1-23-5-2-3-8(4-6-23)7-30(24,25)10(15,16)9(13,14)11(17,18)31(26,27)22-32(28,29)12(19,20)21/h8,22H,2-7H2,1H3
InChIKeySAKCNQSLBUVFGO-UHFFFAOYSA-N
MW552.46 g/mol
LogP1.72
Rot. Bonds8

About 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 123388148) has the molecular formula C12H17F9N2O6S3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID123388148
Molecular FormulaC12H17F9N2O6S3
Molecular Weight552.46 g/mol
Exact Mass552.01
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCN1CCCC(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F9N2O6S3/c1-23-5-2-3-8(4-6-23)7-30(24,25)10(15,16)9(13,14)11(17,18)31(26,27)22-32(28,29)12(19,20)21/h8,22H,2-7H2,1H3
InChIKeySAKCNQSLBUVFGO-UHFFFAOYSA-N
XLogP1.72
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 123388148) is 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CN1CCCC(CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is SAKCNQSLBUVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2O6S3/c1-23-5-2-3-8(4-6-23)7-30(24,25)10(15,16)9(13,14)11(17,18)31(26,27)22-32(28,29)12(19,20)21/h8,22H,2-7H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 552.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 123388148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).