5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C12H18F2N2O2S2 — CID 106083895

IUPAC5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1cc(CN)cc(F)c1F
InChIInChI=1S/C12H18F2N2O2S2/c1-3-9(7-19-2)16-20(17,18)11-5-8(6-15)4-10(13)12(11)14/h4-5,9,16H,3,6-7,15H2,1-2H3
InChIKeyXHVFAFCUEMWUOQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.84
Rot. Bonds7

About 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 106083895) has the molecular formula C12H18F2N2O2S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID106083895
Molecular FormulaC12H18F2N2O2S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)NS(=O)(=O)c1cc(CN)cc(F)c1F
InChIInChI=1S/C12H18F2N2O2S2/c1-3-9(7-19-2)16-20(17,18)11-5-8(6-15)4-10(13)12(11)14/h4-5,9,16H,3,6-7,15H2,1-2H3
InChIKeyXHVFAFCUEMWUOQ-UHFFFAOYSA-N
XLogP1.84
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106029984
2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083931
4-(aminomethyl)-2-methoxy-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083935
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
5-(aminomethyl)-2-bromo-N-(1-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 106084006
5-(aminomethyl)-2-methyl-N-(1-methylsulfanylbutan-2-yl)furan-3-sulfonamide
CID 106083828
5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
CID 105122469
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
5-amino-2,3-difluoro-N-hexan-3-ylbenzenesulfonamide
CID 65021029
5-(chloromethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 105118065
5-(aminomethyl)-N-cyclopentyl-2,3-difluorobenzenesulfonamide
CID 105120152

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 106083895) is 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)NS(=O)(=O)c1cc(CN)cc(F)c1F.
What is the InChIKey of 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is XHVFAFCUEMWUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S2/c1-3-9(7-19-2)16-20(17,18)11-5-8(6-15)4-10(13)12(11)14/h4-5,9,16H,3,6-7,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 324.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106083895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).