2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C13H20F2N2O2S2 — CID 115988559

IUPAC2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)N(C)C(C)CSC)c1F
InChIInChI=1S/C13H20F2N2O2S2/c1-9(8-20-4)17(3)21(18,19)12-6-5-11(14)10(7-16-2)13(12)15/h5-6,9,16H,7-8H2,1-4H3
InChIKeyBNGINYGERSCATC-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.06
Rot. Bonds7

About 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115988559) has the molecular formula C13H20F2N2O2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115988559
Molecular FormulaC13H20F2N2O2S2
Molecular Weight338.45 g/mol
Exact Mass338.09
IUPAC Name2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1c(F)ccc(S(=O)(=O)N(C)C(C)CSC)c1F
InChIInChI=1S/C13H20F2N2O2S2/c1-9(8-20-4)17(3)21(18,19)12-6-5-11(14)10(7-16-2)13(12)15/h5-6,9,16H,7-8H2,1-4H3
InChIKeyBNGINYGERSCATC-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988551
N-methyl-2-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
CID 112667445
5-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988542
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
N,2-dimethyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988698
2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066209
5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112667435
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
2,4-difluoro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077459
2-(ethylaminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988643
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115988559) is 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CNCc1c(F)ccc(S(=O)(=O)N(C)C(C)CSC)c1F.
What is the InChIKey of 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is BNGINYGERSCATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S2/c1-9(8-20-4)17(3)21(18,19)12-6-5-11(14)10(7-16-2)13(12)15/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 338.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).