4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid

C10H13F9N2O4S — CID 139596651

IUPAC4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F9N2O4S/c1-21(2)4-3-5(6(22)23)20-26(24,25)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,20H,3-4H2,1-2H3,(H,22,23)
InChIKeyPQERBXWZEAWIKC-UHFFFAOYSA-N
MW428.27 g/mol
LogP1.74
Rot. Bonds9

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid (PubChem CID 139596651) has the molecular formula C10H13F9N2O4S and a molecular weight of 428.27 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
PubChem CID139596651
Molecular FormulaC10H13F9N2O4S
Molecular Weight428.27 g/mol
Exact Mass428.05
IUPAC Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F9N2O4S/c1-21(2)4-3-5(6(22)23)20-26(24,25)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,20H,3-4H2,1-2H3,(H,22,23)
InChIKeyPQERBXWZEAWIKC-UHFFFAOYSA-N
XLogP1.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 51.74
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-{[(perfluorohexyl)sulfonyl]amino}butanoic acid
CID 139596852
4-(Dimethylamino)-2-{[(perfluoropentyl)sulfonyl]amino}butanoic acid
CID 139597361
2-Amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 87358081
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 89124129
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-perfluoroundecane sulfonamide
CID 163324293

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid (CID 139596651) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid is CN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
The InChIKey is PQERBXWZEAWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9N2O4S/c1-21(2)4-3-5(6(22)23)20-26(24,25)10(18,19)8(13,14)7(11,12)9(15,16)17/h5,20H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid has a molecular weight of 428.27 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid is sourced from PubChem (CID 139596651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).