3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate

C13H17F4N5O5S2 — CID 134562370

IUPAC3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCS(=O)(=O)[O-])CCNS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C13H17F4N5O5S2/c1-22(2,5-3-7-28(23,24)25)6-4-19-29(26,27)13-10(16)8(14)12(20-21-18)9(15)11(13)17/h19H,3-7H2,1-2H3
InChIKeyGSTDPEZRVRBVJH-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.47
Rot. Bonds10

About 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 134562370) has the molecular formula C13H17F4N5O5S2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID134562370
Molecular FormulaC13H17F4N5O5S2
Molecular Weight463.44 g/mol
Exact Mass463.06
IUPAC Name3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCS(=O)(=O)[O-])CCNS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C13H17F4N5O5S2/c1-22(2,5-3-7-28(23,24)25)6-4-19-29(26,27)13-10(16)8(14)12(20-21-18)9(15)11(13)17/h19H,3-7H2,1-2H3
InChIKeyGSTDPEZRVRBVJH-UHFFFAOYSA-N
XLogP1.47
TPSA152.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 134562370) is 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCS(=O)(=O)[O-])CCNS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is GSTDPEZRVRBVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N5O5S2/c1-22(2,5-3-7-28(23,24)25)6-4-19-29(26,27)13-10(16)8(14)12(20-21-18)9(15)11(13)17/h19H,3-7H2,1-2H3.
What are the key properties of 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 463.44 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 134562370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).