ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate

C12H13N3O4S — CID 3236652

IUPACethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cnc[nH]2)c1
InChIInChI=1S/C12H13N3O4S/c1-2-19-12(16)9-4-3-5-10(6-9)15-20(17,18)11-7-13-8-14-11/h3-8,15H,2H2,1H3,(H,13,14)
InChIKeyDSXNYDJQLXAOGR-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.39
Rot. Bonds5

About ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate

ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate (PubChem CID 3236652) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate
PubChem CID3236652
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Nameethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cnc[nH]2)c1
InChIInChI=1S/C12H13N3O4S/c1-2-19-12(16)9-4-3-5-10(6-9)15-20(17,18)11-7-13-8-14-11/h3-8,15H,2H2,1H3,(H,13,14)
InChIKeyDSXNYDJQLXAOGR-UHFFFAOYSA-N
XLogP1.39
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate?
The IUPAC name of ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate (CID 3236652) is ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate.
What is the SMILES notation for ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate?
The canonical SMILES for ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cnc[nH]2)c1.
What is the InChIKey of ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate?
The InChIKey is DSXNYDJQLXAOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-19-12(16)9-4-3-5-10(6-9)15-20(17,18)11-7-13-8-14-11/h3-8,15H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate?
ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate has a molecular weight of 295.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-imidazol-5-ylsulfonylamino)benzoate is sourced from PubChem (CID 3236652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).