4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid

C13H13F15N2O4S — CID 163324289

IUPAC4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13F15N2O4S/c1-30(2)4-3-5(6(31)32)29-35(33,34)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h5,29H,3-4H2,1-2H3,(H,31,32)
InChIKeyBEBICNQGLAIJFO-UHFFFAOYSA-N
MW578.29 g/mol
LogP3.64
Rot. Bonds12

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid (PubChem CID 163324289) has the molecular formula C13H13F15N2O4S and a molecular weight of 578.29 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid
PubChem CID163324289
Molecular FormulaC13H13F15N2O4S
Molecular Weight578.29 g/mol
Exact Mass578.04
IUPAC Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13F15N2O4S/c1-30(2)4-3-5(6(31)32)29-35(33,34)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h5,29H,3-4H2,1-2H3,(H,31,32)
InChIKeyBEBICNQGLAIJFO-UHFFFAOYSA-N
XLogP3.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.29
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Dimethylamino)-2-{[(perfluorobutyl)sulfonyl]amino}butanoic acid
CID 139596651
4-(Dimethylamino)-2-{[(perfluorohexyl)sulfonyl]amino}butanoic acid
CID 139596852
4-(Dimethylamino)-2-{[(perfluoropentyl)sulfonyl]amino}butanoic acid
CID 139597361
N-dimethylammoniocarboxypropyl-perfluoromethane sulfonamide
CID 138395173
N-dimethylammoniocarboxypropyl-perfluoroethane sulfonamide
CID 163324287
N-dimethylammoniocarboxypropyl-perfluoropropane sulfonamide
CID 163324288
N-dimethylammoniocarboxypropyl-perfluorooctane sulfonamide
CID 163324290
N-dimethylammoniocarboxypropyl-perfluorononane sulfonamide
CID 163324291
N-dimethylammoniocarboxypropyl-perfluorodecane sulfonamide
CID 163324292
N-dimethylammoniocarboxypropyl-perfluoroundecane sulfonamide
CID 163324293
N-dimethylammoniocarboxypropyl-perfluorododecane sulfonamide
CID 163324294

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid (CID 163324289) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid is CN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid?
The InChIKey is BEBICNQGLAIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15N2O4S/c1-30(2)4-3-5(6(31)32)29-35(33,34)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h5,29H,3-4H2,1-2H3,(H,31,32).
What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid has a molecular weight of 578.29 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)butanoic acid is sourced from PubChem (CID 163324289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).