ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate

C17H19BrN4O5S — CID 24793720

IUPACethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1
InChIInChI=1S/C17H19BrN4O5S/c1-2-27-17(24)11-3-5-13(6-4-11)22-15(23)7-8-21-28(25,26)14-9-12(18)10-20-16(14)19/h3-6,9-10,21H,2,7-8H2,1H3,(H2,19,20)(H,22,23)
InChIKeyGPUDFUBFPFXNIH-UHFFFAOYSA-N
MW471.33 g/mol
LogP1.91
Rot. Bonds8

About ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate

ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate (PubChem CID 24793720) has the molecular formula C17H19BrN4O5S and a molecular weight of 471.33 g/mol. Its IUPAC name is ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate
PubChem CID24793720
Molecular FormulaC17H19BrN4O5S
Molecular Weight471.33 g/mol
Exact Mass470.03
IUPAC Nameethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1
InChIInChI=1S/C17H19BrN4O5S/c1-2-27-17(24)11-3-5-13(6-4-11)22-15(23)7-8-21-28(25,26)14-9-12(18)10-20-16(14)19/h3-6,9-10,21H,2,7-8H2,1H3,(H2,19,20)(H,22,23)
InChIKeyGPUDFUBFPFXNIH-UHFFFAOYSA-N
XLogP1.91
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate (CID 24793720) is ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1.
What is the InChIKey of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate?
The InChIKey is GPUDFUBFPFXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O5S/c1-2-27-17(24)11-3-5-13(6-4-11)22-15(23)7-8-21-28(25,26)14-9-12(18)10-20-16(14)19/h3-6,9-10,21H,2,7-8H2,1H3,(H2,19,20)(H,22,23).
What are the key properties of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate?
ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate has a molecular weight of 471.33 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoylamino]benzoate is sourced from PubChem (CID 24793720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).