methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate

C12H14ClNO4S — CID 65474608

IUPACmethyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1ccc(Cl)cc1)NC(C)=O
InChIInChI=1S/C12H14ClNO4S/c1-8(15)14-11(12(16)18-2)7-19(17)10-5-3-9(13)4-6-10/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyQUYHCWWUMPGGDH-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate

methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate (PubChem CID 65474608) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
PubChem CID65474608
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Namemethyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1ccc(Cl)cc1)NC(C)=O
InChIInChI=1S/C12H14ClNO4S/c1-8(15)14-11(12(16)18-2)7-19(17)10-5-3-9(13)4-6-10/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyQUYHCWWUMPGGDH-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate
CID 115477541
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
1-(4-chlorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318003

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate (CID 65474608) is methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate is COC(=O)C(CS(=O)c1ccc(Cl)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate?
The InChIKey is QUYHCWWUMPGGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-8(15)14-11(12(16)18-2)7-19(17)10-5-3-9(13)4-6-10/h3-6,11H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate?
methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate has a molecular weight of 303.77 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate is sourced from PubChem (CID 65474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).