1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

C7H10F9N3O6S3 — CID 123385688

IUPAC1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F9N3O6S3/c1-17-2-3-18-26(20,21)5(10,11)4(8,9)6(12,13)27(22,23)19-28(24,25)7(14,15)16/h17-19H,2-3H2,1H3
InChIKeyWOWNTXUHZHFHAD-UHFFFAOYSA-N
MW499.36 g/mol
LogP-0.28
Rot. Bonds10

About 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (PubChem CID 123385688) has the molecular formula C7H10F9N3O6S3 and a molecular weight of 499.36 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
PubChem CID123385688
Molecular FormulaC7H10F9N3O6S3
Molecular Weight499.36 g/mol
Exact Mass498.96
IUPAC Name1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide
SMILESCNCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F9N3O6S3/c1-17-2-3-18-26(20,21)5(10,11)4(8,9)6(12,13)27(22,23)19-28(24,25)7(14,15)16/h17-19H,2-3H2,1H3
InChIKeyWOWNTXUHZHFHAD-UHFFFAOYSA-N
XLogP-0.28
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide (CID 123385688) is 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is CNCCNS(=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 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
The InChIKey is WOWNTXUHZHFHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F9N3O6S3/c1-17-2-3-18-26(20,21)5(10,11)4(8,9)6(12,13)27(22,23)19-28(24,25)7(14,15)16/h17-19H,2-3H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide has a molecular weight of 499.36 g/mol, XLogP of -0.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-[2-(methylamino)ethyl]-N'-(trifluoromethylsulfonyl)propane-1,3-disulfonamide is sourced from PubChem (CID 123385688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).