2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C11H15F3N2O2S — CID 115522029

IUPAC2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCNc1ccccc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-15-9-5-2-3-6-10(9)19(17,18)16-8-4-7-11(12,13)14/h2-3,5-6,15-16H,4,7-8H2,1H3
InChIKeyMTWPWVSWKPYXND-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.35
Rot. Bonds6

About 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 115522029) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID115522029
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESCNc1ccccc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-15-9-5-2-3-6-10(9)19(17,18)16-8-4-7-11(12,13)14/h2-3,5-6,15-16H,4,7-8H2,1H3
InChIKeyMTWPWVSWKPYXND-UHFFFAOYSA-N
XLogP2.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydrazinyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 113327826
2-(methylamino)-N-(3-phenylpropyl)benzenesulfonamide
CID 62145986
2-(methylamino)-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106342257
N-[2-[[2-(methylamino)phenyl]sulfonylamino]ethyl]acetamide
CID 55043683
2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 113327785
2-(methylamino)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640214
N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 115520486
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
N-(3,3,3-trifluoropropyl)naphthalene-1-sulfonamide
CID 115684216
2-(ethylamino)-N-pentylbenzenesulfonamide
CID 62162464
N-butyl-2-hydrazinylbenzenesulfonamide
CID 43454845

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 115522029) is 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is CNc1ccccc1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is MTWPWVSWKPYXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-15-9-5-2-3-6-10(9)19(17,18)16-8-4-7-11(12,13)14/h2-3,5-6,15-16H,4,7-8H2,1H3.
What are the key properties of 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 115522029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).