2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C13H21FN2O2S2 — CID 115988551

IUPAC2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)C(C)CSC)c(F)c1
InChIInChI=1S/C13H21FN2O2S2/c1-10(9-19-4)16(3)20(17,18)13-6-5-11(8-15-2)7-12(13)14/h5-7,10,15H,8-9H2,1-4H3
InChIKeyDIULETPAXNESBA-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.92
Rot. Bonds7

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

2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115988551) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115988551
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)C(C)CSC)c(F)c1
InChIInChI=1S/C13H21FN2O2S2/c1-10(9-19-4)16(3)20(17,18)13-6-5-11(8-15-2)7-12(13)14/h5-7,10,15H,8-9H2,1-4H3
InChIKeyDIULETPAXNESBA-UHFFFAOYSA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 79187326
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988559
5-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988542
2-fluoro-4-(methylaminomethyl)-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083931
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 79187110
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81064533
5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112667435
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
N-methyl-2-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
CID 112667445
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
2-methoxy-N-methyl-4-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
CID 102704328

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115988551) is 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)N(C)C(C)CSC)c(F)c1.
What is the InChIKey of 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is DIULETPAXNESBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-10(9-19-4)16(3)20(17,18)13-6-5-11(8-15-2)7-12(13)14/h5-7,10,15H,8-9H2,1-4H3.
What are the key properties of 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).