4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C14H24N2O2S2 — CID 115986116

IUPAC4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C14H24N2O2S2/c1-5-13(10-19-4)16(3)20(17,18)14-8-6-12(7-9-14)11(2)15/h6-9,11,13H,5,10,15H2,1-4H3
InChIKeyNWYCGBIXDPSXTG-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.47
Rot. Bonds7

About 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115986116) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115986116
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C14H24N2O2S2/c1-5-13(10-19-4)16(3)20(17,18)14-8-6-12(7-9-14)11(2)15/h6-9,11,13H,5,10,15H2,1-4H3
InChIKeyNWYCGBIXDPSXTG-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61452492
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyrimidine-5-sulfonamide
CID 112664023
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661418
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 115985512
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986126
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
N-methyl-N-(1-methylsulfanylbutan-2-yl)-6-(propylamino)pyridine-3-sulfonamide
CID 115987150
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115986116) is 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1ccc(C(C)N)cc1.
What is the InChIKey of 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is NWYCGBIXDPSXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-5-13(10-19-4)16(3)20(17,18)14-8-6-12(7-9-14)11(2)15/h6-9,11,13H,5,10,15H2,1-4H3.
What are the key properties of 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 316.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115986116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).