5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide

C14H24N2O2S2 — CID 106083355

IUPAC5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1cc(CN)cc(C)c1C
InChIInChI=1S/C14H24N2O2S2/c1-5-19-9-11(3)16-20(17,18)14-7-13(8-15)6-10(2)12(14)4/h6-7,11,16H,5,8-9,15H2,1-4H3
InChIKeyXYLQRRLBRSOMFA-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.18
Rot. Bonds7

About 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide

5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide (PubChem CID 106083355) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
PubChem CID106083355
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1cc(CN)cc(C)c1C
InChIInChI=1S/C14H24N2O2S2/c1-5-19-9-11(3)16-20(17,18)14-7-13(8-15)6-10(2)12(14)4/h6-7,11,16H,5,8-9,15H2,1-4H3
InChIKeyXYLQRRLBRSOMFA-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080287
3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
CID 106083402
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
N-(1-ethylsulfanylpropan-2-yl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083228
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
5-(aminomethyl)-2,3-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331812
5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 102701453
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609
2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 115662781
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide (CID 106083355) is 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide is CCSCC(C)NS(=O)(=O)c1cc(CN)cc(C)c1C.
What is the InChIKey of 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is XYLQRRLBRSOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-5-19-9-11(3)16-20(17,18)14-7-13(8-15)6-10(2)12(14)4/h6-7,11,16H,5,8-9,15H2,1-4H3.
What are the key properties of 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide?
5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 316.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 106083355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).