2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate

C14H17F3N6O5S — CID 153036187

IUPAC2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate
SMILESCCNS(=O)(=O)OCCNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C14H17F3N6O5S/c1-2-19-29(25,26)27-8-7-18-12-11(22-28-23-12)13(21-24)20-10-5-3-9(4-6-10)14(15,16)17/h3-6,19,24H,2,7-8H2,1H3,(H,18,23)(H,20,21)
InChIKeyVEUCHRAUWUUUEY-UHFFFAOYSA-N
MW438.39 g/mol
LogP1.43
Rot. Bonds9

About 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate

2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate (PubChem CID 153036187) has the molecular formula C14H17F3N6O5S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate.

Molecular Properties

Compound Name2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate
PubChem CID153036187
Molecular FormulaC14H17F3N6O5S
Molecular Weight438.39 g/mol
Exact Mass438.09
IUPAC Name2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate
SMILESCCNS(=O)(=O)OCCNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C14H17F3N6O5S/c1-2-19-29(25,26)27-8-7-18-12-11(22-28-23-12)13(21-24)20-10-5-3-9(4-6-10)14(15,16)17/h3-6,19,24H,2,7-8H2,1H3,(H,18,23)(H,20,21)
InChIKeyVEUCHRAUWUUUEY-UHFFFAOYSA-N
XLogP1.43
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate 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 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate?
The IUPAC name of 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate (CID 153036187) is 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate.
What is the SMILES notation for 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate?
The canonical SMILES for 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate is CCNS(=O)(=O)OCCNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO.
What is the InChIKey of 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate?
The InChIKey is VEUCHRAUWUUUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O5S/c1-2-19-29(25,26)27-8-7-18-12-11(22-28-23-12)13(21-24)20-10-5-3-9(4-6-10)14(15,16)17/h3-6,19,24H,2,7-8H2,1H3,(H,18,23)(H,20,21).
What are the key properties of 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate?
2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate has a molecular weight of 438.39 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate is sourced from PubChem (CID 153036187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).