2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid

C12H17NO6S — CID 43542014

IUPAC2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCOCC2C)c1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-7-6-18-5-4-13(7)20(16,17)11-9(3)19-8(2)10(11)12(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeySHPWSSUHZALIKW-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.00
Rot. Bonds3

About 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid

2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid (PubChem CID 43542014) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
PubChem CID43542014
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCOCC2C)c1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-7-6-18-5-4-13(7)20(16,17)11-9(3)19-8(2)10(11)12(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeySHPWSSUHZALIKW-UHFFFAOYSA-N
XLogP1.00
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 79188740
5-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 62034394
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylmorpholine
CID 107326726
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
CID 99603194
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 43319905
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 61408702
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429187
4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773970
3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylic acid
CID 106773984
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
CID 106773963

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid (CID 43542014) is 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CCOCC2C)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid?
The InChIKey is SHPWSSUHZALIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-7-6-18-5-4-13(7)20(16,17)11-9(3)19-8(2)10(11)12(14)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid?
2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid is sourced from PubChem (CID 43542014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).