ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate

C18H22N4O5S — CID 5307765

IUPACethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(24)13-5-3-7-15(9-13)21-17(23)14-6-4-8-22(11-14)28(25,26)16-10-19-12-20-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,19,20)(H,21,23)
InChIKeyGSQVKISXLKGUGT-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.63
Rot. Bonds6

About ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate

ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 5307765) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
PubChem CID5307765
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(24)13-5-3-7-15(9-13)21-17(23)14-6-4-8-22(11-14)28(25,26)16-10-19-12-20-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,19,20)(H,21,23)
InChIKeyGSQVKISXLKGUGT-UHFFFAOYSA-N
XLogP1.63
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate (CID 5307765) is ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1.
What is the InChIKey of ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is GSQVKISXLKGUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-27-18(24)13-5-3-7-15(9-13)21-17(23)14-6-4-8-22(11-14)28(25,26)16-10-19-12-20-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,19,20)(H,21,23).
What are the key properties of ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 5307765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).