3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid

C17H21N3O4S — CID 70768359

IUPAC3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCCn1ccnc1C1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H21N3O4S/c1-2-19-10-8-18-16(19)14-6-4-9-20(12-14)25(23,24)15-7-3-5-13(11-15)17(21)22/h3,5,7-8,10-11,14H,2,4,6,9,12H2,1H3,(H,21,22)
InChIKeyOQMPTOBLEZVURE-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.17
Rot. Bonds5

About 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid

3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 70768359) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID70768359
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCCn1ccnc1C1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H21N3O4S/c1-2-19-10-8-18-16(19)14-6-4-9-20(12-14)25(23,24)15-7-3-5-13(11-15)17(21)22/h3,5,7-8,10-11,14H,2,4,6,9,12H2,1H3,(H,21,22)
InChIKeyOQMPTOBLEZVURE-UHFFFAOYSA-N
XLogP2.17
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(1-ethylimidazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine
CID 97154764
2-[2-[1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]-N,N-dimethylethanamine
CID 72909815
(3R)-N-benzyl-3-(1-ethylimidazol-2-yl)-N-methylpiperidine-1-sulfonamide
CID 97151933
N-benzyl-3-(1-ethylimidazol-2-yl)-N-methylpiperidine-1-sulfonamide
CID 70780194
(3S)-1-(3-methylphenyl)sulfonyl-3-(1-propan-2-ylimidazol-2-yl)piperidine
CID 97199633
3-[[2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]methyl]pyridine
CID 97268302
3-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]sulfonylpyridine
CID 70716561
2-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]imidazol-1-yl]acetamide
CID 72852742
1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 70725342
3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72875109
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid (CID 70768359) is 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid is CCn1ccnc1C1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is OQMPTOBLEZVURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-19-10-8-18-16(19)14-6-4-9-20(12-14)25(23,24)15-7-3-5-13(11-15)17(21)22/h3,5,7-8,10-11,14H,2,4,6,9,12H2,1H3,(H,21,22).
What are the key properties of 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid?
3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 70768359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).