5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid

C10H15NO5S — CID 104608992

IUPAC5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(CS(C)(=O)=O)NCc1cc(C(=O)O)co1
InChIInChI=1S/C10H15NO5S/c1-7(6-17(2,14)15)11-4-9-3-8(5-16-9)10(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)
InChIKeyXCHSSLIFZJGZLM-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.50
Rot. Bonds6

About 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid

5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 104608992) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID104608992
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(CS(C)(=O)=O)NCc1cc(C(=O)O)co1
InChIInChI=1S/C10H15NO5S/c1-7(6-17(2,14)15)11-4-9-3-8(5-16-9)10(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)
InChIKeyXCHSSLIFZJGZLM-UHFFFAOYSA-N
XLogP0.50
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid (CID 104608992) is 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid is CC(CS(C)(=O)=O)NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is XCHSSLIFZJGZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-7(6-17(2,14)15)11-4-9-3-8(5-16-9)10(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13).
What are the key properties of 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).