1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C14H21F9N2O6S3 — CID 90970029

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)CC1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H21F9N2O6S3/c1-9(2)8-10-4-3-6-25(7-5-10)34(30,31)13(19,20)11(15,16)12(17,18)32(26,27)24-33(28,29)14(21,22)23/h9-10,24H,3-8H2,1-2H3
InChIKeyIDXXJIQBDVROQT-UHFFFAOYSA-N
MW580.51 g/mol
LogP3.05
Rot. Bonds9

About 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 90970029) has the molecular formula C14H21F9N2O6S3 and a molecular weight of 580.51 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID90970029
Molecular FormulaC14H21F9N2O6S3
Molecular Weight580.51 g/mol
Exact Mass580.04
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)CC1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H21F9N2O6S3/c1-9(2)8-10-4-3-6-25(7-5-10)34(30,31)13(19,20)11(15,16)12(17,18)32(26,27)24-33(28,29)14(21,22)23/h9-10,24H,3-8H2,1-2H3
InChIKeyIDXXJIQBDVROQT-UHFFFAOYSA-N
XLogP3.05
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 90970029) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(C)CC1CCCN(S(=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-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is IDXXJIQBDVROQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9N2O6S3/c1-9(2)8-10-4-3-6-25(7-5-10)34(30,31)13(19,20)11(15,16)12(17,18)32(26,27)24-33(28,29)14(21,22)23/h9-10,24H,3-8H2,1-2H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 580.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylpropyl)azepan-1-yl]sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 90970029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).