methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate

C13H18N2O5S — CID 61059514

IUPACmethyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(13(17)20-3)8-15(2)21(18,19)11-6-4-10(5-7-11)12(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)
InChIKeyJMCDOUVJQYYVEF-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.22
Rot. Bonds6

About methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate

methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 61059514) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID61059514
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(13(17)20-3)8-15(2)21(18,19)11-6-4-10(5-7-11)12(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16)
InChIKeyJMCDOUVJQYYVEF-UHFFFAOYSA-N
XLogP0.22
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61141111
4-[methoxy(methyl)sulfamoyl]benzamide
CID 47116565
4-[(3-methoxy-2-methyl-3-oxopropyl)-methylsulfamoyl]thiophene-2-carboxylic acid
CID 61072437
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
CID 3724820
methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate
CID 94811742
methyl (2R)-3-[(3-methoxythiophen-2-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 96542176
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide
CID 79652029
methyl 3-[(2-amino-5-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140729
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate (CID 61059514) is methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is JMCDOUVJQYYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(13(17)20-3)8-15(2)21(18,19)11-6-4-10(5-7-11)12(14)16/h4-7,9H,8H2,1-3H3,(H2,14,16).
What are the key properties of methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 314.36 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 61059514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).