2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide

C14H20ClNO3S — CID 71787306

IUPAC2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide
SMILESCSCCC(C)(O)CNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-14(18,7-8-20-2)10-16-13(17)9-19-12-5-3-11(15)4-6-12/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyBCESQZCJDLUQBA-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.34
Rot. Bonds8

About 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide

2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide (PubChem CID 71787306) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide
PubChem CID71787306
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide
SMILESCSCCC(C)(O)CNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-14(18,7-8-20-2)10-16-13(17)9-19-12-5-3-11(15)4-6-12/h3-6,18H,7-10H2,1-2H3,(H,16,17)
InChIKeyBCESQZCJDLUQBA-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-naphthalen-2-yloxyacetamide
CID 95984383
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
2-(2-fluorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide
CID 71787292
2-(4-chlorophenoxy)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65113681
2-(4-chlorophenoxy)-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 103899485
2-(4-fluorophenoxy)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984115
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-naphthalen-2-yloxyacetamide
CID 71787198
2-(4-fluorophenoxy)-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712495
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenoxy)acetamide
CID 66170410
1-(4-chlorophenyl)-N-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]cyclopentane-1-carboxamide
CID 95984396
4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003114

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide (CID 71787306) is 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide is CSCCC(C)(O)CNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide?
The InChIKey is BCESQZCJDLUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-14(18,7-8-20-2)10-16-13(17)9-19-12-5-3-11(15)4-6-12/h3-6,18H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide?
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide has a molecular weight of 317.84 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide is sourced from PubChem (CID 71787306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).