methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate

C13H19NO4S — CID 54942029

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S/c1-10(2)14(9-13(15)18-4)19(16,17)12-7-5-11(3)6-8-12/h5-8,10H,9H2,1-4H3
InChIKeyPVGPYBAUEKBWLS-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate

methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 54942029) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID54942029
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S/c1-10(2)14(9-13(15)18-4)19(16,17)12-7-5-11(3)6-8-12/h5-8,10H,9H2,1-4H3
InChIKeyPVGPYBAUEKBWLS-UHFFFAOYSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
CID 78878000
methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
CID 43507226
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 79885046
4-[(2-methoxy-2-oxoethyl)-propan-2-ylsulfamoyl]thiophene-2-carboxylic acid
CID 61073938
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
CID 106267874
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
methyl 2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 64606547

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate (CID 54942029) is methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is PVGPYBAUEKBWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(2)14(9-13(15)18-4)19(16,17)12-7-5-11(3)6-8-12/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 285.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 54942029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).