2-[(difluoromethylsulfonylamino)methyl]pentanoic acid

C7H13F2NO4S — CID 65222512

IUPAC2-[(difluoromethylsulfonylamino)methyl]pentanoic acid
SMILESCCCC(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-2-3-5(6(11)12)4-10-15(13,14)7(8)9/h5,7,10H,2-4H2,1H3,(H,11,12)
InChIKeyFPBQKAARPXWGDR-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.63
Rot. Bonds7

About 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid

2-[(difluoromethylsulfonylamino)methyl]pentanoic acid (PubChem CID 65222512) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(difluoromethylsulfonylamino)methyl]pentanoic acid
PubChem CID65222512
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name2-[(difluoromethylsulfonylamino)methyl]pentanoic acid
SMILESCCCC(CNS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-2-3-5(6(11)12)4-10-15(13,14)7(8)9/h5,7,10H,2-4H2,1H3,(H,11,12)
InChIKeyFPBQKAARPXWGDR-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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Related Compounds

N-trifluoromethanesulfonyl leucine
CID 61156557
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
2-(Trifluoromethylsulfonylamino)cyclobutane-1-carboxylic acid
CID 23208891
(2R)-2-(difluoromethylsulfonylamino)-4-methylpentanoic acid
CID 28606706
(2S)-2-(difluoromethylsulfonylamino)-4-methylpentanoic acid
CID 28606710
(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
CID 28606784
2-(Difluoromethylsulfonylamino)-4-methylpentanoic acid
CID 43200280
2-(Difluoromethylsulfonylamino)-3-methylpentanoic acid
CID 43200288
(2S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
CID 61173996
4-Ethyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64348433
6-(Difluoromethylsulfonylamino)-4-ethylhexanoic acid
CID 64350424
6-(Difluoromethylsulfonylamino)-4-methylhexanoic acid
CID 64364545

Frequently Asked Questions

What is the IUPAC name of 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid (CID 65222512) is 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid is CCCC(CNS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
The InChIKey is FPBQKAARPXWGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-2-3-5(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 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid?
2-[(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 2-[(difluoromethylsulfonylamino)methyl]pentanoic acid is sourced from PubChem (CID 65222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).