2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid

C14H15NO5S — CID 61023421

IUPAC2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2ccccc2S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9-11(14(16)17)7-10(20-9)8-15-12-5-3-4-6-13(12)21(2,18)19/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyRZXPYROMNBTLAS-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid

2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid (PubChem CID 61023421) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid
PubChem CID61023421
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2ccccc2S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9-11(14(16)17)7-10(20-9)8-15-12-5-3-4-6-13(12)21(2,18)19/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyRZXPYROMNBTLAS-UHFFFAOYSA-N
XLogP2.30
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid (CID 61023421) is 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid is Cc1oc(CNc2ccccc2S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is RZXPYROMNBTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-11(14(16)17)7-10(20-9)8-15-12-5-3-4-6-13(12)21(2,18)19/h3-7,15H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylsulfonylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 61023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).