2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium

C11H14F4N5O2S+ — CID 134574980

IUPAC2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C11H14F4N5O2S/c1-20(2,3)5-4-17-23(21,22)11-8(14)6(12)10(18-19-16)7(13)9(11)15/h17H,4-5H2,1-3H3/q+1
InChIKeyFNCMVDNWVCOWKG-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.17
Rot. Bonds6

About 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium

2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium (PubChem CID 134574980) has the molecular formula C11H14F4N5O2S+ and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium
PubChem CID134574980
Molecular FormulaC11H14F4N5O2S+
Molecular Weight356.33 g/mol
Exact Mass356.08
IUPAC Name2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C11H14F4N5O2S/c1-20(2,3)5-4-17-23(21,22)11-8(14)6(12)10(18-19-16)7(13)9(11)15/h17H,4-5H2,1-3H3/q+1
InChIKeyFNCMVDNWVCOWKG-UHFFFAOYSA-N
XLogP2.17
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium (CID 134574980) is 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium is C[N+](C)(C)CCNS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium?
The InChIKey is FNCMVDNWVCOWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N5O2S/c1-20(2,3)5-4-17-23(21,22)11-8(14)6(12)10(18-19-16)7(13)9(11)15/h17H,4-5H2,1-3H3/q+1.
What are the key properties of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium?
2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium has a molecular weight of 356.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium is sourced from PubChem (CID 134574980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).