1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid

C18H24N2O5S — CID 66624957

IUPAC1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C1CCN(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H24N2O5S/c21-16-6-10-20(11-7-16)26(24,25)18(17(22)23)8-12-19(13-9-18)14-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,22,23)
InChIKeyDMRCGUDQCGDZJF-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.10
Rot. Bonds5

About 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid

1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 66624957) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID66624957
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C1CCN(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C18H24N2O5S/c21-16-6-10-20(11-7-16)26(24,25)18(17(22)23)8-12-19(13-9-18)14-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,22,23)
InChIKeyDMRCGUDQCGDZJF-UHFFFAOYSA-N
XLogP1.10
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylpiperidin-4-one;butane
CID 70571840
1-benzyl-4-hydroxypiperidine-4-sulfonic acid
CID 103574365
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
1-benzyl-N-hydroxy-4-(4-phenylpiperazin-1-yl)sulfonylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetaldehyde)
CID 158141356
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
benzyl carbonochloridate;1-benzylpiperidin-4-one;ethane
CID 90736428
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
1-benzyl-4-(diethylamino)piperidine-4-carboxylic acid
CID 43803654
2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide
CID 19705341
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
1-benzyl-4-(butan-2-ylamino)piperidine-4-carboxylic acid
CID 61024423

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid (CID 66624957) is 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid is O=C1CCN(S(=O)(=O)C2(C(=O)O)CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is DMRCGUDQCGDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c21-16-6-10-20(11-7-16)26(24,25)18(17(22)23)8-12-19(13-9-18)14-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,22,23).
What are the key properties of 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid?
1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66624957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).