3-[(difluoromethylsulfonylamino)methyl]pentanoic acid

C7H13F2NO4S — CID 81066807

IUPAC3-[(difluoromethylsulfonylamino)methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)C(F)F)CC(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-2-5(3-6(11)12)4-10-15(13,14)7(8)9/h5,7,10H,2-4H2,1H3,(H,11,12)
InChIKeyZOYWNWOQEIHPHF-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.63
Rot. Bonds7

About 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid

3-[(difluoromethylsulfonylamino)methyl]pentanoic acid (PubChem CID 81066807) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(difluoromethylsulfonylamino)methyl]pentanoic acid
PubChem CID81066807
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name3-[(difluoromethylsulfonylamino)methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)C(F)F)CC(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-2-5(3-6(11)12)4-10-15(13,14)7(8)9/h5,7,10H,2-4H2,1H3,(H,11,12)
InChIKeyZOYWNWOQEIHPHF-UHFFFAOYSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid (CID 81066807) is 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid is CCC(CNS(=O)(=O)C(F)F)CC(=O)O.
What is the InChIKey of 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
The InChIKey is ZOYWNWOQEIHPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-2-5(3-6(11)12)4-10-15(13,14)7(8)9/h5,7,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
3-[(difluoromethylsulfonylamino)methyl]pentanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(difluoromethylsulfonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81066807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).