methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate

C17H20N4O5S — CID 5307521

IUPACmethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1
InChIInChI=1S/C17H20N4O5S/c1-26-17(23)12-4-6-14(7-5-12)20-16(22)13-3-2-8-21(10-13)27(24,25)15-9-18-11-19-15/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,18,19)(H,20,22)
InChIKeyIBVKBTOSZLNRPU-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.24
Rot. Bonds5

About methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate

methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 5307521) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
PubChem CID5307521
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Namemethyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1
InChIInChI=1S/C17H20N4O5S/c1-26-17(23)12-4-6-14(7-5-12)20-16(22)13-3-2-8-21(10-13)27(24,25)15-9-18-11-19-15/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,18,19)(H,20,22)
InChIKeyIBVKBTOSZLNRPU-UHFFFAOYSA-N
XLogP1.24
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate (CID 5307521) is methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)cc1.
What is the InChIKey of methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is IBVKBTOSZLNRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-26-17(23)12-4-6-14(7-5-12)20-16(22)13-3-2-8-21(10-13)27(24,25)15-9-18-11-19-15/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,18,19)(H,20,22).
What are the key properties of methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 392.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 5307521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).