3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide

C12H18Cl2N2O3S — CID 106054214

IUPAC3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1Cl
InChIInChI=1S/C12H18Cl2N2O3S/c1-3-19-7-8(2)16-20(17,18)11-5-10(13)4-9(6-15)12(11)14/h4-5,8,16H,3,6-7,15H2,1-2H3
InChIKeyQMSZZRCPOQNELT-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.16
Rot. Bonds7

About 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide

3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide (PubChem CID 106054214) has the molecular formula C12H18Cl2N2O3S and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
PubChem CID106054214
Molecular FormulaC12H18Cl2N2O3S
Molecular Weight341.26 g/mol
Exact Mass340.04
IUPAC Name3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
SMILESCCOCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1Cl
InChIInChI=1S/C12H18Cl2N2O3S/c1-3-19-7-8(2)16-20(17,18)11-5-10(13)4-9(6-15)12(11)14/h4-5,8,16H,3,6-7,15H2,1-2H3
InChIKeyQMSZZRCPOQNELT-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053720
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-ethylbenzenesulfonamide
CID 106054244
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-fluorobenzenesulfonamide
CID 106054235
3-(aminomethyl)-N-(1-ethoxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 63288410
3-(aminomethyl)-2,5-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218611
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
4-(aminomethyl)-N-(1-ethoxypropan-2-yl)-3-methylbenzenesulfonamide
CID 106919310
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
3-(aminomethyl)-2,5-dichloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051329
3-(aminomethyl)-2,5-dichloro-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 106056522
3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
CID 106083402
2,5-dichloro-3-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079670

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide (CID 106054214) is 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide is CCOCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
The InChIKey is QMSZZRCPOQNELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O3S/c1-3-19-7-8(2)16-20(17,18)11-5-10(13)4-9(6-15)12(11)14/h4-5,8,16H,3,6-7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide?
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide has a molecular weight of 341.26 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106054214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).