4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H17F3N2O2S — CID 60821922

IUPAC4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O2S/c1-2-7-16-8-10-3-5-11(6-4-10)20(18,19)17-9-12(13,14)15/h3-6,16-17H,2,7-9H2,1H3
InChIKeyXPFPNJWWVHWQLF-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.03
Rot. Bonds7

About 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 60821922) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID60821922
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O2S/c1-2-7-16-8-10-3-5-11(6-4-10)20(18,19)17-9-12(13,14)15/h3-6,16-17H,2,7-9H2,1H3
InChIKeyXPFPNJWWVHWQLF-UHFFFAOYSA-N
XLogP2.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.03
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

1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119973745
4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106294662
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
4-(propylaminomethyl)-N-pyridin-4-ylbenzenesulfonamide
CID 60821742
N-(2-methylcyclopropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 55071483
N-(2,2-dimethylpropyl)-4-(propylamino)benzenesulfonamide
CID 62147451
4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 3734615
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305

Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 60821922) is 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCNCc1ccc(S(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is XPFPNJWWVHWQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-2-7-16-8-10-3-5-11(6-4-10)20(18,19)17-9-12(13,14)15/h3-6,16-17H,2,7-9H2,1H3.
What are the key properties of 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 60821922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).