3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate

C26H41F3N6O8S2 — CID 158432904

IUPAC3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(C)(CC(C)(C)C(=O)NCCNS(=O)(=O)c1c(F)c(C)c(N=[N+]=[N-])c(F)c1F)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C26H41F3N6O8S2/c1-8-26(5,24(37)43-14-13-35(6,7)12-9-15-44(38,39)40)16-25(3,4)23(36)31-10-11-32-45(41,42)22-18(27)17(2)21(33-34-30)19(28)20(22)29/h32H,8-16H2,1-7H3,(H-,31,36,38,39,40)
InChIKeyWLBYPPNQILDGAS-UHFFFAOYSA-N
MW686.78 g/mol
LogP3.14
Rot. Bonds18

About 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 158432904) has the molecular formula C26H41F3N6O8S2 and a molecular weight of 686.78 g/mol. Its IUPAC name is 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID158432904
Molecular FormulaC26H41F3N6O8S2
Molecular Weight686.78 g/mol
Exact Mass686.24
IUPAC Name3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(C)(CC(C)(C)C(=O)NCCNS(=O)(=O)c1c(F)c(C)c(N=[N+]=[N-])c(F)c1F)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C26H41F3N6O8S2/c1-8-26(5,24(37)43-14-13-35(6,7)12-9-15-44(38,39)40)16-25(3,4)23(36)31-10-11-32-45(41,42)22-18(27)17(2)21(33-34-30)19(28)20(22)29/h32H,8-16H2,1-7H3,(H-,31,36,38,39,40)
InChIKeyWLBYPPNQILDGAS-UHFFFAOYSA-N
XLogP3.14
TPSA207.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.78
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate (CID 158432904) is 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate is CCC(C)(CC(C)(C)C(=O)NCCNS(=O)(=O)c1c(F)c(C)c(N=[N+]=[N-])c(F)c1F)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is WLBYPPNQILDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N6O8S2/c1-8-26(5,24(37)43-14-13-35(6,7)12-9-15-44(38,39)40)16-25(3,4)23(36)31-10-11-32-45(41,42)22-18(27)17(2)21(33-34-30)19(28)20(22)29/h32H,8-16H2,1-7H3,(H-,31,36,38,39,40).
What are the key properties of 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 686.78 g/mol, XLogP of 3.14, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 158432904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).