ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate

C15H22N2O5S — CID 598362

IUPACethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O5S/c1-3-22-15(19)11-16-14(18)5-4-10-17-23(20,21)13-8-6-12(2)7-9-13/h6-9,17H,3-5,10-11H2,1-2H3,(H,16,18)
InChIKeyQYYTXOFOUMFIFT-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.73
Rot. Bonds9

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

ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate (PubChem CID 598362) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate
PubChem CID598362
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O5S/c1-3-22-15(19)11-16-14(18)5-4-10-17-23(20,21)13-8-6-12(2)7-9-13/h6-9,17H,3-5,10-11H2,1-2H3,(H,16,18)
InChIKeyQYYTXOFOUMFIFT-UHFFFAOYSA-N
XLogP0.73
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate?
The IUPAC name of ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate (CID 598362) is ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate?
The canonical SMILES for ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate is CCOC(=O)CNC(=O)CCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate?
The InChIKey is QYYTXOFOUMFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-3-22-15(19)11-16-14(18)5-4-10-17-23(20,21)13-8-6-12(2)7-9-13/h6-9,17H,3-5,10-11H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate?
ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate has a molecular weight of 342.42 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-methylphenyl)sulfonylamino]butanoylamino]acetate is sourced from PubChem (CID 598362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).