4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid

C10H13F2NO5S — CID 167986115

IUPAC4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid
SMILESCc1coc(S(=O)(=O)NC(C)(CC(=O)O)C(F)F)c1
InChIInChI=1S/C10H13F2NO5S/c1-6-3-8(18-5-6)19(16,17)13-10(2,9(11)12)4-7(14)15/h3,5,9,13H,4H2,1-2H3,(H,14,15)
InChIKeyYDCFDSCKNVLDES-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.36
Rot. Bonds6

About 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid

4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid (PubChem CID 167986115) has the molecular formula C10H13F2NO5S and a molecular weight of 297.28 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid
PubChem CID167986115
Molecular FormulaC10H13F2NO5S
Molecular Weight297.28 g/mol
Exact Mass297.05
IUPAC Name4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid
SMILESCc1coc(S(=O)(=O)NC(C)(CC(=O)O)C(F)F)c1
InChIInChI=1S/C10H13F2NO5S/c1-6-3-8(18-5-6)19(16,17)13-10(2,9(11)12)4-7(14)15/h3,5,9,13H,4H2,1-2H3,(H,14,15)
InChIKeyYDCFDSCKNVLDES-UHFFFAOYSA-N
XLogP1.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid (CID 167986115) is 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid is Cc1coc(S(=O)(=O)NC(C)(CC(=O)O)C(F)F)c1.
What is the InChIKey of 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid?
The InChIKey is YDCFDSCKNVLDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO5S/c1-6-3-8(18-5-6)19(16,17)13-10(2,9(11)12)4-7(14)15/h3,5,9,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid?
4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid has a molecular weight of 297.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-3-[(4-methylfuran-2-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 167986115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).