ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

C13H18N2O5S — CID 23278166

IUPACethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(17)9-14-12(16)8-15-21(18,19)11-6-4-10(2)5-7-11/h4-7,15H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyIGKDCMFQPLKDTN-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.05
Rot. Bonds7

About ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 23278166) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID23278166
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(17)9-14-12(16)8-15-21(18,19)11-6-4-10(2)5-7-11/h4-7,15H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyIGKDCMFQPLKDTN-UHFFFAOYSA-N
XLogP-0.05
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (CID 23278166) is ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is IGKDCMFQPLKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-20-13(17)9-14-12(16)8-15-21(18,19)11-6-4-10(2)5-7-11/h4-7,15H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 314.36 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 23278166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).