[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

C22H22F3N3O8S — CID 3261312

IUPAC[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22F3N3O8S/c1-13(2)9-18(27-37(34,35)17-8-4-6-15(11-17)22(23,24)25)21(31)36-12-19(29)26-20(30)14-5-3-7-16(10-14)28(32)33/h3-8,10-11,13,18,27H,9,12H2,1-2H3,(H,26,29,30)
InChIKeyLXIPQBAFLXTDEO-UHFFFAOYSA-N
MW545.49 g/mol
LogP2.81
Rot. Bonds10

About [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (PubChem CID 3261312) has the molecular formula C22H22F3N3O8S and a molecular weight of 545.49 g/mol. Its IUPAC name is [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
PubChem CID3261312
Molecular FormulaC22H22F3N3O8S
Molecular Weight545.49 g/mol
Exact Mass545.11
IUPAC Name[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22F3N3O8S/c1-13(2)9-18(27-37(34,35)17-8-4-6-15(11-17)22(23,24)25)21(31)36-12-19(29)26-20(30)14-5-3-7-16(10-14)28(32)33/h3-8,10-11,13,18,27H,9,12H2,1-2H3,(H,26,29,30)
InChIKeyLXIPQBAFLXTDEO-UHFFFAOYSA-N
XLogP2.81
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 3973703
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525026
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297065
N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 2985479
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191

Frequently Asked Questions

What is the IUPAC name of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (CID 3261312) is [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is CC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The InChIKey is LXIPQBAFLXTDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O8S/c1-13(2)9-18(27-37(34,35)17-8-4-6-15(11-17)22(23,24)25)21(31)36-12-19(29)26-20(30)14-5-3-7-16(10-14)28(32)33/h3-8,10-11,13,18,27H,9,12H2,1-2H3,(H,26,29,30).
What are the key properties of [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate has a molecular weight of 545.49 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 3261312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).