3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide

C13H21FN2O2S2 — CID 106077953

IUPAC3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC(C)SC)ccc1F
InChIInChI=1S/C13H21FN2O2S2/c1-4-15-9-11-7-12(5-6-13(11)14)20(17,18)16-8-10(2)19-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyJLNIFJONWZSNAN-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.97
Rot. Bonds8

About 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide

3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106077953) has the molecular formula C13H21FN2O2S2 and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106077953
Molecular FormulaC13H21FN2O2S2
Molecular Weight320.46 g/mol
Exact Mass320.10
IUPAC Name3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCC(C)SC)ccc1F
InChIInChI=1S/C13H21FN2O2S2/c1-4-15-9-11-7-12(5-6-13(11)14)20(17,18)16-8-10(2)19-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyJLNIFJONWZSNAN-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

3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
4-fluoro-N-(2-methoxypropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 102701601
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
CID 106055487
4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147125
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
4-fluoro-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701544
3-(aminomethyl)-4-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077662
4-chloro-N-[2-(dimethylamino)propyl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106017229
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106050778

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide (CID 106077953) is 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide is CCNCc1cc(S(=O)(=O)NCC(C)SC)ccc1F.
What is the InChIKey of 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is JLNIFJONWZSNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S2/c1-4-15-9-11-7-12(5-6-13(11)14)20(17,18)16-8-10(2)19-3/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide?
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)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 3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106077953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).