2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H21FN2O2S2 — CID 106083931

IUPAC2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1ccc(CNC)cc1F
InChIInChI=1S/C13H21FN2O2S2/c1-4-11(9-19-3)16-20(17,18)13-6-5-10(8-15-2)7-12(13)14/h5-7,11,15-16H,4,8-9H2,1-3H3
InChIKeyMLLMRNCHZGYSPR-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.97
Rot. Bonds8

About 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106083931) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106083931
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1ccc(CNC)cc1F
InChIInChI=1S/C13H21FN2O2S2/c1-4-11(9-19-3)16-20(17,18)13-6-5-10(8-15-2)7-12(13)14/h5-7,11,15-16H,4,8-9H2,1-3H3
InChIKeyMLLMRNCHZGYSPR-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132231
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083895
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988551
4-[(cyclopropylamino)methyl]-2-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106031989
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083935
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 79187326
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
3-fluoro-N-hexan-3-yl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055381
2-fluoro-4-(methylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051400
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079677

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106083931) is 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)NS(=O)(=O)c1ccc(CNC)cc1F.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is MLLMRNCHZGYSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-4-11(9-19-3)16-20(17,18)13-6-5-10(8-15-2)7-12(13)14/h5-7,11,15-16H,4,8-9H2,1-3H3.
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106083931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).