4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid

C17H13F23N2O4S — CID 163324293

IUPAC4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H13F23N2O4S/c1-42(2)4-3-5(6(43)44)41-47(45,46)17(39,40)15(34,35)13(30,31)11(26,27)9(22,23)7(18,19)8(20,21)10(24,25)12(28,29)14(32,33)16(36,37)38/h5,41H,3-4H2,1-2H3,(H,43,44)
InChIKeyLECWVNYOBROZOD-UHFFFAOYSA-N
MW778.32 g/mol
LogP6.18
Rot. Bonds16

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid (PubChem CID 163324293) has the molecular formula C17H13F23N2O4S and a molecular weight of 778.32 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid
PubChem CID163324293
Molecular FormulaC17H13F23N2O4S
Molecular Weight778.32 g/mol
Exact Mass778.02
IUPAC Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H13F23N2O4S/c1-42(2)4-3-5(6(43)44)41-47(45,46)17(39,40)15(34,35)13(30,31)11(26,27)9(22,23)7(18,19)8(20,21)10(24,25)12(28,29)14(32,33)16(36,37)38/h5,41H,3-4H2,1-2H3,(H,43,44)
InChIKeyLECWVNYOBROZOD-UHFFFAOYSA-N
XLogP6.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.32
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-perfluoroheptane sulfonamide
CID 163324289
N-dimethylammoniocarboxypropyl-perfluorooctane sulfonamide
CID 163324290
N-dimethylammoniocarboxypropyl-perfluorononane sulfonamide
CID 163324291
N-dimethylammoniocarboxypropyl-perfluorodecane sulfonamide
CID 163324292
N-dimethylammoniocarboxypropyl-perfluorododecane sulfonamide
CID 163324294

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid (CID 163324293) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid?
The InChIKey is LECWVNYOBROZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F23N2O4S/c1-42(2)4-3-5(6(43)44)41-47(45,46)17(39,40)15(34,35)13(30,31)11(26,27)9(22,23)7(18,19)8(20,21)10(24,25)12(28,29)14(32,33)16(36,37)38/h5,41H,3-4H2,1-2H3,(H,43,44).
What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid has a molecular weight of 778.32 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)butanoic acid is sourced from PubChem (CID 163324293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).