3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C13H21FN2O2S2 — CID 106079677

IUPAC3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1cc(F)c(C)c(S(=O)(=O)NC(C)CSC)c1
InChIInChI=1S/C13H21FN2O2S2/c1-9(8-19-4)16-20(17,18)13-6-11(7-15-3)5-12(14)10(13)2/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyPQZQRCNMVREFQJ-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.88
Rot. Bonds7

About 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 106079677) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID106079677
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1cc(F)c(C)c(S(=O)(=O)NC(C)CSC)c1
InChIInChI=1S/C13H21FN2O2S2/c1-9(8-19-4)16-20(17,18)13-6-11(7-15-3)5-12(14)10(13)2/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeyPQZQRCNMVREFQJ-UHFFFAOYSA-N
XLogP1.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)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-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082235
N-(1-cyclobutylethyl)-3-fluoro-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084830
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
3-fluoro-N-hexan-3-yl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055381
2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079618
2-methoxy-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079747
2-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 114142081
2,3-difluoro-5-(methylaminomethyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053788
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083931
N-(1-ethylsulfanylpropan-2-yl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083228
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106084558

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 106079677) is 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CNCc1cc(F)c(C)c(S(=O)(=O)NC(C)CSC)c1.
What is the InChIKey of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is PQZQRCNMVREFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-9(8-19-4)16-20(17,18)13-6-11(7-15-3)5-12(14)10(13)2/h5-6,9,15-16H,7-8H2,1-4H3.
What are the key properties of 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106079677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).