3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide

C18H24N2O3S — CID 97103929

IUPAC3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc([C@H](C)NC[C@@H](O)c2cccc(C)c2)c1
InChIInChI=1S/C18H24N2O3S/c1-13-6-4-8-16(10-13)18(21)12-20-14(2)15-7-5-9-17(11-15)24(22,23)19-3/h4-11,14,18-21H,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyUXPCYNNIVPHHDM-KBXCAEBGSA-N
MW348.47 g/mol
LogP2.29
Rot. Bonds7

About 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide

3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 97103929) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
PubChem CID97103929
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc([C@H](C)NC[C@@H](O)c2cccc(C)c2)c1
InChIInChI=1S/C18H24N2O3S/c1-13-6-4-8-16(10-13)18(21)12-20-14(2)15-7-5-9-17(11-15)24(22,23)19-3/h4-11,14,18-21H,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyUXPCYNNIVPHHDM-KBXCAEBGSA-N
XLogP2.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
1-(4-chlorophenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethanol
CID 81360889
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
6-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methylpyridine-3-sulfonamide
CID 133375806
N-methyl-3-[(1R)-1-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 95178243
3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 95178250
N-methyl-4-[1-(3-methylphenyl)ethylamino]benzenesulfonamide
CID 43790317
2-[1-(furan-2-yl)ethylamino]-1-(3-methylphenyl)ethanol
CID 84595635
1-(furan-2-yl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethanol
CID 81360536
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
2-(1-cyclopropylethylamino)-1-(3-methylphenyl)ethanol
CID 115894712

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide (CID 97103929) is 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc([C@H](C)NC[C@@H](O)c2cccc(C)c2)c1.
What is the InChIKey of 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is UXPCYNNIVPHHDM-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-6-4-8-16(10-13)18(21)12-20-14(2)15-7-5-9-17(11-15)24(22,23)19-3/h4-11,14,18-21H,12H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide?
3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 348.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[(2S)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 97103929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).