methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate

C17H21N3O4S — CID 90493933

IUPACmethyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Cn3ccnc3)CC2)cc1
InChIInChI=1S/C17H21N3O4S/c1-24-17(21)15-2-4-16(5-3-15)25(22,23)20-9-6-14(7-10-20)12-19-11-8-18-13-19/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3
InChIKeyRISVWMWCFQYHKY-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.77
Rot. Bonds5

About methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate

methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 90493933) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID90493933
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Cn3ccnc3)CC2)cc1
InChIInChI=1S/C17H21N3O4S/c1-24-17(21)15-2-4-16(5-3-15)25(22,23)20-9-6-14(7-10-20)12-19-11-8-18-13-19/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3
InChIKeyRISVWMWCFQYHKY-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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Related Compounds

4-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 71781099
3-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylpyridine
CID 90493888
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
4-(imidazol-1-ylmethyl)-1-methylsulfonylpiperidine
CID 95982272
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
1-(5-bromothiophen-2-yl)sulfonyl-4-(imidazol-1-ylmethyl)piperidine
CID 90493930
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 121178868
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(imidazol-1-ylmethyl)piperidine
CID 90493901
4-(imidazol-1-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 90493883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate (CID 90493933) is methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(Cn3ccnc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is RISVWMWCFQYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-24-17(21)15-2-4-16(5-3-15)25(22,23)20-9-6-14(7-10-20)12-19-11-8-18-13-19/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3.
What are the key properties of methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate?
methyl 4-[4-(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 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 90493933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).