5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid

C17H24N2O6S — CID 120552103

IUPAC5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCC1CCC(C)N1C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C17H24N2O6S/c1-11-3-4-12(2)19(11)16(20)13-7-9-18(10-8-13)26(23,24)15-6-5-14(25-15)17(21)22/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKeyPKEXXGBCKYXYRW-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.78
Rot. Bonds4

About 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid

5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 120552103) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID120552103
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCC1CCC(C)N1C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C17H24N2O6S/c1-11-3-4-12(2)19(11)16(20)13-7-9-18(10-8-13)26(23,24)15-6-5-14(25-15)17(21)22/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKeyPKEXXGBCKYXYRW-UHFFFAOYSA-N
XLogP1.78
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3-methylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184796
5-[4-(1,4-oxazepane-4-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119182628
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 93025181
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837
5-(4-acetylpiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 29077415
5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
(4-methylpiperidin-1-yl)-[1-(5-piperidin-1-ylsulfonylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 55950973
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
5-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119179323
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
CID 107404061
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 93086341
methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 91949848

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid (CID 120552103) is 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid is CC1CCC(C)N1C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is PKEXXGBCKYXYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-11-3-4-12(2)19(11)16(20)13-7-9-18(10-8-13)26(23,24)15-6-5-14(25-15)17(21)22/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,21,22).
What are the key properties of 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 120552103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).