ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate

C15H18N4O5S — CID 3244958

IUPACethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1
InChIInChI=1S/C15H18N4O5S/c1-3-24-15(21)11-5-4-6-12(7-11)18-13(20)9-19(2)25(22,23)14-8-16-10-17-14/h4-8,10H,3,9H2,1-2H3,(H,16,17)(H,18,20)
InChIKeyOVLQVAHTNCYOQJ-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.85
Rot. Bonds7

About ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate

ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate (PubChem CID 3244958) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
PubChem CID3244958
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Nameethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1
InChIInChI=1S/C15H18N4O5S/c1-3-24-15(21)11-5-4-6-12(7-11)18-13(20)9-19(2)25(22,23)14-8-16-10-17-14/h4-8,10H,3,9H2,1-2H3,(H,16,17)(H,18,20)
InChIKeyOVLQVAHTNCYOQJ-UHFFFAOYSA-N
XLogP0.85
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate (CID 3244958) is ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2cnc[nH]2)c1.
What is the InChIKey of ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The InChIKey is OVLQVAHTNCYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-3-24-15(21)11-5-4-6-12(7-11)18-13(20)9-19(2)25(22,23)14-8-16-10-17-14/h4-8,10H,3,9H2,1-2H3,(H,16,17)(H,18,20).
What are the key properties of ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate has a molecular weight of 366.40 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 3244958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).