methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate

C17H21N3O4S — CID 127052902

IUPACmethyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C17H21N3O4S/c1-24-17(21)15-6-2-3-7-16(15)25(22,23)20-9-4-5-14(12-20)11-19-10-8-18-13-19/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
InChIKeyLVXOLRDBSARCNE-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 127052902) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID127052902
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C17H21N3O4S/c1-24-17(21)15-6-2-3-7-16(15)25(22,23)20-9-4-5-14(12-20)11-19-10-8-18-13-19/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
InChIKeyLVXOLRDBSARCNE-UHFFFAOYSA-N
XLogP1.77
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate (CID 127052902) is methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCC(Cn2ccnc2)C1.
What is the InChIKey of methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is LVXOLRDBSARCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-24-17(21)15-6-2-3-7-16(15)25(22,23)20-9-4-5-14(12-20)11-19-10-8-18-13-19/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3.
What are the key properties of methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 363.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 127052902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).