3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid

C11H17F7N2O4S — CID 139595910

IUPAC3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F7N2O4S/c1-19(2)5-3-6-20(7-4-8(21)22)25(23,24)11(17,18)9(12,13)10(14,15)16/h3-7H2,1-2H3,(H,21,22)
InChIKeyLJJSIOCEXBIIPP-UHFFFAOYSA-N
MW406.32 g/mol
LogP1.84
Rot. Bonds10

About 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid (PubChem CID 139595910) has the molecular formula C11H17F7N2O4S and a molecular weight of 406.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid
PubChem CID139595910
Molecular FormulaC11H17F7N2O4S
Molecular Weight406.32 g/mol
Exact Mass406.08
IUPAC Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F7N2O4S/c1-19(2)5-3-6-20(7-4-8(21)22)25(23,24)11(17,18)9(12,13)10(14,15)16/h3-7H2,1-2H3,(H,21,22)
InChIKeyLJJSIOCEXBIIPP-UHFFFAOYSA-N
XLogP1.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

PFSMbtB n=6
CID 15936209
PFSMbtB n=3
CID 139594618
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
PFSMbtB n=5
CID 139596417
N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
N-(2-Carboxyethyl)-3-(N-(2-carboxyethyl)-perfluorohexylsulfonamido)-N,N-dimethylpropan-1-aminium
CID 15936195
N-[3-(Dimethylamino)propyl]-N-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine
CID 138394389
Sodium 3-{[3-(dimethylamino)propyl][(tridecafluorohexyl)sulfonyl]amino}propanoate
CID 138394390
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
Perfluorobutanesulfonamido betaine carboxylate
CID 138394450

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid (CID 139595910) is 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid is CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid?
The InChIKey is LJJSIOCEXBIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F7N2O4S/c1-19(2)5-3-6-20(7-4-8(21)22)25(23,24)11(17,18)9(12,13)10(14,15)16/h3-7H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid?
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid has a molecular weight of 406.32 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 139595910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).