2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid

C11H17N3O4S — CID 62689062

IUPAC2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
SMILESCn1cnc(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1
InChIInChI=1S/C11H17N3O4S/c1-13-7-10(12-8-13)19(17,18)14-4-2-3-9(6-14)5-11(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyGVTCVTZMRPFGSJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.30
Rot. Bonds4

About 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid

2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid (PubChem CID 62689062) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
PubChem CID62689062
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
SMILESCn1cnc(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1
InChIInChI=1S/C11H17N3O4S/c1-13-7-10(12-8-13)19(17,18)14-4-2-3-9(6-14)5-11(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyGVTCVTZMRPFGSJ-UHFFFAOYSA-N
XLogP0.30
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanamine
CID 62374632
1-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrrolidin-2-one
CID 110258937
2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 55105621
N-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714982
(3R)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708374
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708373
(4S)-1-(1-methylimidazol-4-yl)sulfonylazepan-4-amine
CID 95715901
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 20958646
1-(1-methylimidazol-4-yl)sulfonyl-3-[(5-methyl-1-propylimidazol-2-yl)methyl]piperidine
CID 91911692
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
CID 62691122

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid (CID 62689062) is 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid is Cn1cnc(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid?
The InChIKey is GVTCVTZMRPFGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13-7-10(12-8-13)19(17,18)14-4-2-3-9(6-14)5-11(15)16/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid?
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid has a molecular weight of 287.34 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 62689062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).