4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide

C13H21ClN2O2S2 — CID 106083225

IUPAC4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(Cl)c(CNC)c1
InChIInChI=1S/C13H21ClN2O2S2/c1-4-19-9-10(2)16-20(17,18)12-5-6-13(14)11(7-12)8-15-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyQYEXEGHABGLXLG-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.48
Rot. Bonds8

About 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide

4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106083225) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106083225
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(Cl)c(CNC)c1
InChIInChI=1S/C13H21ClN2O2S2/c1-4-19-9-10(2)16-20(17,18)12-5-6-13(14)11(7-12)8-15-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyQYEXEGHABGLXLG-UHFFFAOYSA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-5-(methylaminomethyl)benzenesulfonamide
CID 106083219
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083183
N-(1-ethylsulfanylpropan-2-yl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083397
2,5-dichloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083377
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide (CID 106083225) is 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(Cl)c(CNC)c1.
What is the InChIKey of 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is QYEXEGHABGLXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-4-19-9-10(2)16-20(17,18)12-5-6-13(14)11(7-12)8-15-3/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 336.91 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106083225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).