2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

C12H18F2N2O2S2 — CID 106066209

IUPAC2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)NCCCSC)c1F
InChIInChI=1S/C12H18F2N2O2S2/c1-15-8-9-10(13)4-5-11(12(9)14)20(17,18)16-6-3-7-19-2/h4-5,15-16H,3,6-8H2,1-2H3
InChIKeyCQRBEEUNEFSHJB-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.72
Rot. Bonds8

About 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106066209) has the molecular formula C12H18F2N2O2S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106066209
Molecular FormulaC12H18F2N2O2S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)NCCCSC)c1F
InChIInChI=1S/C12H18F2N2O2S2/c1-15-8-9-10(13)4-5-11(12(9)14)20(17,18)16-6-3-7-19-2/h4-5,15-16H,3,6-8H2,1-2H3
InChIKeyCQRBEEUNEFSHJB-UHFFFAOYSA-N
XLogP1.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide 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

3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066154
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
2,4-difluoro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077459
2,4-difluoro-3-(methylaminomethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410999
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988559
2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106069224
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
2,4-difluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106080571
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 106066209) is 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is CNCc1c(F)ccc(S(=O)(=O)NCCCSC)c1F.
What is the InChIKey of 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is CQRBEEUNEFSHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S2/c1-15-8-9-10(13)4-5-11(12(9)14)20(17,18)16-6-3-7-19-2/h4-5,15-16H,3,6-8H2,1-2H3.
What are the key properties of 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 324.42 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106066209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).