ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate

C13H19NO4S — CID 4548728

IUPACethyl 4-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S/c1-3-18-13(15)5-4-10-14-19(16,17)12-8-6-11(2)7-9-12/h6-9,14H,3-5,10H2,1-2H3
InChIKeyLJZKFDVPMKFBAX-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.62
Rot. Bonds7

About ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate

ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 4548728) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID4548728
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nameethyl 4-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO4S/c1-3-18-13(15)5-4-10-14-19(16,17)12-8-6-11(2)7-9-12/h6-9,14H,3-5,10H2,1-2H3
InChIKeyLJZKFDVPMKFBAX-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate (CID 4548728) is ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is LJZKFDVPMKFBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-18-13(15)5-4-10-14-19(16,17)12-8-6-11(2)7-9-12/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate?
ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 285.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 4548728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).