N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide

C13H17Cl2NO2S — CID 111115700

IUPACN-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)NCC(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-8(7-19-2)13(18)16-6-12(17)10-4-3-9(14)5-11(10)15/h3-5,8,12,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyFXSDPUVZPTTXIO-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide

N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 111115700) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID111115700
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)NCC(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-8(7-19-2)13(18)16-6-12(17)10-4-3-9(14)5-11(10)15/h3-5,8,12,17H,6-7H2,1-2H3,(H,16,18)
InChIKeyFXSDPUVZPTTXIO-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3,3-dimethylbutanamide
CID 111115633
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-(methanesulfonamido)-3-methylpentanamide
CID 142628085
(2S)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide
CID 95988289
N'-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-N-prop-2-ynylpropanediamide
CID 110017546
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000203
(1R,5S)-N-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97076703
(1R,5S)-N-[(2R)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97076704
3-(3-chlorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 109478347
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide;hydrochloride
CID 119323089
3-amino-N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]pyrazine-2-carboxamide
CID 111115685
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970018

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide (CID 111115700) is N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide is CSCC(C)C(=O)NCC(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is FXSDPUVZPTTXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-8(7-19-2)13(18)16-6-12(17)10-4-3-9(14)5-11(10)15/h3-5,8,12,17H,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide?
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 322.26 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 111115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).