(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol

C17H19Cl2NO2S — CID 86287882

IUPAC(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol
SMILESCNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(S(C)=O)c1
InChIInChI=1S/C17H19Cl2NO2S/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)23(2)22/h3-9,14,17,20-21H,10H2,1-2H3/t14-,17-,23?/m0/s1
InChIKeyLNWRQQXITIPAQI-HFXFBWPRSA-N
MW372.32 g/mol
LogP3.77
Rot. Bonds6

About (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol

(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol (PubChem CID 86287882) has the molecular formula C17H19Cl2NO2S and a molecular weight of 372.32 g/mol. Its IUPAC name is (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol
PubChem CID86287882
Molecular FormulaC17H19Cl2NO2S
Molecular Weight372.32 g/mol
Exact Mass371.05
IUPAC Name(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol
SMILESCNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(S(C)=O)c1
InChIInChI=1S/C17H19Cl2NO2S/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)23(2)22/h3-9,14,17,20-21H,10H2,1-2H3/t14-,17-,23?/m0/s1
InChIKeyLNWRQQXITIPAQI-HFXFBWPRSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol?
The IUPAC name of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol (CID 86287882) is (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol?
The canonical SMILES for (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol is CNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(S(C)=O)c1.
What is the InChIKey of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol?
The InChIKey is LNWRQQXITIPAQI-HFXFBWPRSA-N. The full InChI is InChI=1S/C17H19Cl2NO2S/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)23(2)22/h3-9,14,17,20-21H,10H2,1-2H3/t14-,17-,23?/m0/s1.
What are the key properties of (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol?
(1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol has a molecular weight of 372.32 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfinylphenyl)propan-1-ol is sourced from PubChem (CID 86287882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).