2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol

C18H23NO3S — CID 111122551

IUPAC2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(CO)N(C)CCS(=O)c2ccccc2)cc1
InChIInChI=1S/C18H23NO3S/c1-19(12-13-23(21)17-6-4-3-5-7-17)18(14-20)15-8-10-16(22-2)11-9-15/h3-11,18,20H,12-14H2,1-2H3
InChIKeyBHMZAHWJKWXVRH-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.47
Rot. Bonds8

About 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol

2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol (PubChem CID 111122551) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
PubChem CID111122551
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(CO)N(C)CCS(=O)c2ccccc2)cc1
InChIInChI=1S/C18H23NO3S/c1-19(12-13-23(21)17-6-4-3-5-7-17)18(14-20)15-8-10-16(22-2)11-9-15/h3-11,18,20H,12-14H2,1-2H3
InChIKeyBHMZAHWJKWXVRH-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-N-phenylacetamide
CID 111122600
2-(4-methoxyphenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]ethanol
CID 111122510
2-(4-methoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]ethanol
CID 111434925
2-(4-methoxyphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanol
CID 111122596
(2S)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
CID 100683475
2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethoxy]benzonitrile
CID 111122502
2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 111122508
3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122932
3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689792
N-(2,6-dimethylphenyl)-2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]acetamide
CID 111122580
2-(4-methoxyphenyl)sulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]acetamide
CID 97000289
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol?
The IUPAC name of 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol (CID 111122551) is 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol?
The canonical SMILES for 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol is COc1ccc(C(CO)N(C)CCS(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol?
The InChIKey is BHMZAHWJKWXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-19(12-13-23(21)17-6-4-3-5-7-17)18(14-20)15-8-10-16(22-2)11-9-15/h3-11,18,20H,12-14H2,1-2H3.
What are the key properties of 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol?
2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol has a molecular weight of 333.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 111122551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).