3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide

C18H24N2O2S — CID 95178250

IUPAC3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc([C@H](C)NCc2cccc(C)c2C)c1
InChIInChI=1S/C18H24N2O2S/c1-13-7-5-9-17(14(13)2)12-20-15(3)16-8-6-10-18(11-16)23(21,22)19-4/h5-11,15,19-20H,12H2,1-4H3/t15-/m0/s1
InChIKeyWYJCUECTMYDVDK-HNNXBMFYSA-N
MW332.47 g/mol
LogP3.06
Rot. Bonds6

About 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide

3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 95178250) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
PubChem CID95178250
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc([C@H](C)NCc2cccc(C)c2C)c1
InChIInChI=1S/C18H24N2O2S/c1-13-7-5-9-17(14(13)2)12-20-15(3)16-8-6-10-18(11-16)23(21,22)19-4/h5-11,15,19-20H,12H2,1-4H3/t15-/m0/s1
InChIKeyWYJCUECTMYDVDK-HNNXBMFYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-[(1R)-1-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 95178243
3-[1-[(2-methoxyphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 56824144
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365032
N-[(2,3-dimethylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 60960692
3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 75395134
3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
CID 97103929
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406440
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
(1R)-N-[(2,3-dimethylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371074
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119316352
3-[1-[[2-(hydroxymethyl)phenyl]methylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 111521852

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide (CID 95178250) is 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc([C@H](C)NCc2cccc(C)c2C)c1.
What is the InChIKey of 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is WYJCUECTMYDVDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13-7-5-9-17(14(13)2)12-20-15(3)16-8-6-10-18(11-16)23(21,22)19-4/h5-11,15,19-20H,12H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide?
3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 332.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 95178250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).