ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate

C13H15N3O4S — CID 20958607

IUPACethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C13H15N3O4S/c1-3-20-13(17)10-4-6-11(7-5-10)15-21(18,19)12-8-16(2)9-14-12/h4-9,15H,3H2,1-2H3
InChIKeyJKQJNOQDMDOCOZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate

ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate (PubChem CID 20958607) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate
PubChem CID20958607
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Nameethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C13H15N3O4S/c1-3-20-13(17)10-4-6-11(7-5-10)15-21(18,19)12-8-16(2)9-14-12/h4-9,15H,3H2,1-2H3
InChIKeyJKQJNOQDMDOCOZ-UHFFFAOYSA-N
XLogP1.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate (CID 20958607) is ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cn(C)cn2)cc1.
What is the InChIKey of ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
The InChIKey is JKQJNOQDMDOCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-20-13(17)10-4-6-11(7-5-10)15-21(18,19)12-8-16(2)9-14-12/h4-9,15H,3H2,1-2H3.
What are the key properties of ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate?
ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate has a molecular weight of 309.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylimidazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 20958607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).