ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate

C13H16F3N3O6S — CID 22222389

IUPACethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate
SMILESCCOC(=O)CNCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O6S/c1-2-25-12(20)8-17-5-6-18-26(23,24)11-4-3-9(13(14,15)16)7-10(11)19(21)22/h3-4,7,17-18H,2,5-6,8H2,1H3
InChIKeySVHGSFHIUYPUIT-UHFFFAOYSA-N
MW399.35 g/mol
LogP1.04
Rot. Bonds9

About ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate

ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate (PubChem CID 22222389) has the molecular formula C13H16F3N3O6S and a molecular weight of 399.35 g/mol. Its IUPAC name is ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate
PubChem CID22222389
Molecular FormulaC13H16F3N3O6S
Molecular Weight399.35 g/mol
Exact Mass399.07
IUPAC Nameethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate
SMILESCCOC(=O)CNCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O6S/c1-2-25-12(20)8-17-5-6-18-26(23,24)11-4-3-9(13(14,15)16)7-10(11)19(21)22/h3-4,7,17-18H,2,5-6,8H2,1H3
InChIKeySVHGSFHIUYPUIT-UHFFFAOYSA-N
XLogP1.04
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate?
The IUPAC name of ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate (CID 22222389) is ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate?
The canonical SMILES for ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate is CCOC(=O)CNCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate?
The InChIKey is SVHGSFHIUYPUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O6S/c1-2-25-12(20)8-17-5-6-18-26(23,24)11-4-3-9(13(14,15)16)7-10(11)19(21)22/h3-4,7,17-18H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate?
ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate has a molecular weight of 399.35 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethylamino]acetate is sourced from PubChem (CID 22222389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).