5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide

C11H15F3N2O3S — CID 106091865

IUPAC5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide
SMILESNCc1ccc(F)c(S(=O)(=O)NCCOCC(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c12-9-2-1-8(6-15)5-10(9)20(17,18)16-3-4-19-7-11(13)14/h1-2,5,11,16H,3-4,6-7,15H2
InChIKeySCIVECZVEVMZAE-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.84
Rot. Bonds8

About 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide

5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide (PubChem CID 106091865) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide
PubChem CID106091865
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide
SMILESNCc1ccc(F)c(S(=O)(=O)NCCOCC(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c12-9-2-1-8(6-15)5-10(9)20(17,18)16-3-4-19-7-11(13)14/h1-2,5,11,16H,3-4,6-7,15H2
InChIKeySCIVECZVEVMZAE-UHFFFAOYSA-N
XLogP0.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide 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

4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
CID 106091823
4-(aminomethyl)-2-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 106051244
N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)benzenesulfonamide
CID 106001506
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-fluorobenzenesulfonamide
CID 106054235
5-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-2-fluorobenzenesulfonamide
CID 106019464
5-(aminomethyl)-2-fluoro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28716292
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
CID 103081891
N-[2-(2,2-difluoroethoxy)ethyl]-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 106001559
5-(aminomethyl)-2-fluoro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068482
5-(aminomethyl)-2-ethyl-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 106051201
[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
CID 82004941

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide (CID 106091865) is 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide is NCc1ccc(F)c(S(=O)(=O)NCCOCC(F)F)c1.
What is the InChIKey of 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is SCIVECZVEVMZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c12-9-2-1-8(6-15)5-10(9)20(17,18)16-3-4-19-7-11(13)14/h1-2,5,11,16H,3-4,6-7,15H2.
What are the key properties of 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide?
5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106091865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).