4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C13H22N2O3S — CID 61452492

IUPAC4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C13H22N2O3S/c1-10(9-18-4)15(3)19(16,17)13-7-5-12(6-8-13)11(2)14/h5-8,10-11H,9,14H2,1-4H3
InChIKeyKLRHAGOIFQNVRM-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.36
Rot. Bonds6

About 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 61452492) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID61452492
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C13H22N2O3S/c1-10(9-18-4)15(3)19(16,17)13-7-5-12(6-8-13)11(2)14/h5-8,10-11H,9,14H2,1-4H3
InChIKeyKLRHAGOIFQNVRM-UHFFFAOYSA-N
XLogP1.36
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115986116
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
3-(1-hydroxyethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455972
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
4-amino-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61111847
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
2-(aminomethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 54947074
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
4-(1-aminoethyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879790

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 61452492) is 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(C(C)N)cc1.
What is the InChIKey of 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is KLRHAGOIFQNVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10(9-18-4)15(3)19(16,17)13-7-5-12(6-8-13)11(2)14/h5-8,10-11H,9,14H2,1-4H3.
What are the key properties of 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 61452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).