[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C13H15F3N4O7S — CID 4847619

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N4O7S/c1-17-9-3-2-8(4-10(9)20(23)24)28(25,26)19-5-12(22)27-6-11(21)18-7-13(14,15)16/h2-4,17,19H,5-7H2,1H3,(H,18,21)
InChIKeyMPCLJGVIFZECEN-UHFFFAOYSA-N
MW428.35 g/mol
LogP0.14
Rot. Bonds9

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 4847619) has the molecular formula C13H15F3N4O7S and a molecular weight of 428.35 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID4847619
Molecular FormulaC13H15F3N4O7S
Molecular Weight428.35 g/mol
Exact Mass428.06
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N4O7S/c1-17-9-3-2-8(4-10(9)20(23)24)28(25,26)19-5-12(22)27-6-11(21)18-7-13(14,15)16/h2-4,17,19H,5-7H2,1H3,(H,18,21)
InChIKeyMPCLJGVIFZECEN-UHFFFAOYSA-N
XLogP0.14
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309148
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 30995341
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826732
[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42975484
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119890
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309101

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 4847619) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is MPCLJGVIFZECEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O7S/c1-17-9-3-2-8(4-10(9)20(23)24)28(25,26)19-5-12(22)27-6-11(21)18-7-13(14,15)16/h2-4,17,19H,5-7H2,1H3,(H,18,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 428.35 g/mol, XLogP of 0.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 4847619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).