methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate

C12H14ClNO5S — CID 60638166

IUPACmethyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H14ClNO5S/c1-7(12(16)19-2)14-11(15)8-4-5-9(13)10(6-8)20(3,17)18/h4-7H,1-3H3,(H,14,15)
InChIKeyJNDYGPNJLGCBAR-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate

methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate (PubChem CID 60638166) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
PubChem CID60638166
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Namemethyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H14ClNO5S/c1-7(12(16)19-2)14-11(15)8-4-5-9(13)10(6-8)20(3,17)18/h4-7H,1-3H3,(H,14,15)
InChIKeyJNDYGPNJLGCBAR-UHFFFAOYSA-N
XLogP1.03
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 25484227
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
CID 4825679
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 115409695
methyl 2-[(3-chloro-4-hydroxybenzoyl)amino]propanoate
CID 60654193
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide
CID 51150850
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43630484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate (CID 60638166) is methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate is COC(=O)C(C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate?
The InChIKey is JNDYGPNJLGCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-7(12(16)19-2)14-11(15)8-4-5-9(13)10(6-8)20(3,17)18/h4-7H,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate?
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate has a molecular weight of 319.77 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate is sourced from PubChem (CID 60638166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).