3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide

C13H21ClN2O2S2 — CID 106083402

IUPAC3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C13H21ClN2O2S2/c1-4-19-8-9(2)16-20(17,18)13-6-12(14)5-11(7-15)10(13)3/h5-6,9,16H,4,7-8,15H2,1-3H3
InChIKeyXRCMOHZGZIYLCG-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.53
Rot. Bonds7

About 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide

3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 106083402) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
PubChem CID106083402
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C13H21ClN2O2S2/c1-4-19-8-9(2)16-20(17,18)13-6-12(14)5-11(7-15)10(13)3/h5-6,9,16H,4,7-8,15H2,1-3H3
InChIKeyXRCMOHZGZIYLCG-UHFFFAOYSA-N
XLogP2.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 106083355
2,5-dichloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083377
3-amino-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103052135
4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054214
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-5-(methylaminomethyl)benzenesulfonamide
CID 106083219
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide (CID 106083402) is 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide is CCSCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is XRCMOHZGZIYLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-4-19-8-9(2)16-20(17,18)13-6-12(14)5-11(7-15)10(13)3/h5-6,9,16H,4,7-8,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 336.91 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106083402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).