N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C8H11F9N2O6S3 — CID 90329062

IUPACN-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F9N2O6S3/c1-2-3-4-18-26(20,21)6(11,12)5(9,10)7(13,14)27(22,23)19-28(24,25)8(15,16)17/h18-19H,2-4H2,1H3
InChIKeyCANMESABURJMTJ-UHFFFAOYSA-N
MW498.37 g/mol
LogP1.30
Rot. Bonds10

About N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 90329062) has the molecular formula C8H11F9N2O6S3 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID90329062
Molecular FormulaC8H11F9N2O6S3
Molecular Weight498.37 g/mol
Exact Mass497.96
IUPAC NameN-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F9N2O6S3/c1-2-3-4-18-26(20,21)6(11,12)5(9,10)7(13,14)27(22,23)19-28(24,25)8(15,16)17/h18-19H,2-4H2,1H3
InChIKeyCANMESABURJMTJ-UHFFFAOYSA-N
XLogP1.30
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-Hexylperfluorobutanesulfonamide
CID 85868528
N-Butyl-perfluorobutanesulfonamide
CID 86068657
Propyl perfluorohexane sulfonamide
CID 19931112
1,1,1-trifluoro-N-[3-(trifluoromethylsulfonylamino)propyl]methanesulfonamide
CID 11131552
N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide
CID 19931111
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
N-propylperfluorobutanesulfonamide
CID 22169334
Butylazanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87079515
1,1,2,2,3,3,4,4,4-nonafluoro-N-[3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]butane-1-sulfonamide
CID 87774189
2-(Butylsulfamoyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 88487579
1,1,2,2,2-pentafluoro-N-propylethanesulfonamide
CID 88559709
1,1,2,2,3,3,3-heptafluoro-N-propylpropane-1-sulfonamide
CID 88559952

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 90329062) is N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is CANMESABURJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F9N2O6S3/c1-2-3-4-18-26(20,21)6(11,12)5(9,10)7(13,14)27(22,23)19-28(24,25)8(15,16)17/h18-19H,2-4H2,1H3.
What are the key properties of N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 498.37 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,2,2,3,3-hexafluoro-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 90329062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).