3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

C13H22ClN3O2S — CID 106055705

IUPAC3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C13H22ClN3O2S/c1-10(2)17(3)7-6-16-20(18,19)12-4-5-13(14)11(8-12)9-15/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyLECSMYINKKTKDY-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.42
Rot. Bonds7

About 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 106055705) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID106055705
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C13H22ClN3O2S/c1-10(2)17(3)7-6-16-20(18,19)12-4-5-13(14)11(8-12)9-15/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyLECSMYINKKTKDY-UHFFFAOYSA-N
XLogP1.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
3-(aminomethyl)-4-chloro-N-(2-ethoxypropyl)benzenesulfonamide
CID 106078885
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055679
4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640402
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
3-amino-4-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034450
4-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640361
3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034348
3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide
CID 106092373
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3-(aminomethyl)-4-chloro-N-(1-cyclopentylethyl)benzenesulfonamide
CID 106066129

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (CID 106055705) is 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is CC(C)N(C)CCNS(=O)(=O)c1ccc(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is LECSMYINKKTKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-10(2)17(3)7-6-16-20(18,19)12-4-5-13(14)11(8-12)9-15/h4-5,8,10,16H,6-7,9,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 319.86 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 106055705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).