2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid

C7H13F2NO4S — CID 65220852

IUPAC2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-4(2)5(6(11)12)3-10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)
InChIKeyJMSISUMWQMXKRA-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.49
Rot. Bonds6

About 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid

2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid (PubChem CID 65220852) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid
PubChem CID65220852
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-4(2)5(6(11)12)3-10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12)
InChIKeyJMSISUMWQMXKRA-UHFFFAOYSA-N
XLogP0.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid (CID 65220852) is 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid?
The InChIKey is JMSISUMWQMXKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-4(2)5(6(11)12)3-10-15(13,14)7(8)9/h4-5,7,10H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid?
2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(difluoromethylsulfonylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).