2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid

C13H13NO5S — CID 103233929

IUPAC2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(NCc2occc2C(=O)O)cc1
InChIInChI=1S/C13H13NO5S/c1-20(17,18)10-4-2-9(3-5-10)14-8-12-11(13(15)16)6-7-19-12/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyGEOVOUGBFTVCSC-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.99
Rot. Bonds5

About 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid

2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid (PubChem CID 103233929) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid
PubChem CID103233929
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(NCc2occc2C(=O)O)cc1
InChIInChI=1S/C13H13NO5S/c1-20(17,18)10-4-2-9(3-5-10)14-8-12-11(13(15)16)6-7-19-12/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyGEOVOUGBFTVCSC-UHFFFAOYSA-N
XLogP1.99
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid (CID 103233929) is 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid is CS(=O)(=O)c1ccc(NCc2occc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is GEOVOUGBFTVCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-20(17,18)10-4-2-9(3-5-10)14-8-12-11(13(15)16)6-7-19-12/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid?
2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103233929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).