N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H14F6N2O8S4 — CID 126628583

IUPACN-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H14F6N2O8S4/c1-25(17,18)15(26(2,19)20)5-3-4-6-16(27(21,22)7(9,10)11)28(23,24)8(12,13)14/h3-6H2,1-2H3
InChIKeyUPKOMQLVWNRJFP-UHFFFAOYSA-N
MW508.46 g/mol
LogP-0.01
Rot. Bonds9

About N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126628583) has the molecular formula C8H14F6N2O8S4 and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126628583
Molecular FormulaC8H14F6N2O8S4
Molecular Weight508.46 g/mol
Exact Mass507.95
IUPAC NameN-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H14F6N2O8S4/c1-25(17,18)15(26(2,19)20)5-3-4-6-16(27(21,22)7(9,10)11)28(23,24)8(12,13)14/h3-6H2,1-2H3
InChIKeyUPKOMQLVWNRJFP-UHFFFAOYSA-N
XLogP-0.01
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide 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 N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126628583) is N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CS(=O)(=O)N(CCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is UPKOMQLVWNRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F6N2O8S4/c1-25(17,18)15(26(2,19)20)5-3-4-6-16(27(21,22)7(9,10)11)28(23,24)8(12,13)14/h3-6H2,1-2H3.
What are the key properties of N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 508.46 g/mol, XLogP of -0.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).