propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate

C17H17FN2O6S — CID 50890075

IUPACpropan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN2O6S/c1-12(2)26-17(21)11-19(14-8-4-3-7-13(14)18)27(24,25)16-10-6-5-9-15(16)20(22)23/h3-10,12H,11H2,1-2H3
InChIKeyUKHPDWKQEBFGPY-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.88
Rot. Bonds7

About propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate

propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50890075) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
PubChem CID50890075
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Namepropan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN2O6S/c1-12(2)26-17(21)11-19(14-8-4-3-7-13(14)18)27(24,25)16-10-6-5-9-15(16)20(22)23/h3-10,12H,11H2,1-2H3
InChIKeyUKHPDWKQEBFGPY-UHFFFAOYSA-N
XLogP2.88
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890729
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
CID 50890112
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
N-(2-fluorophenyl)-N-(2-hydroxy-3-phenoxypropyl)-2-nitrobenzenesulfonamide
CID 101231552
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890448
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
N-(2,4-difluorophenyl)-N-(2-hydrazinyl-2-oxoethyl)-2-nitrobenzenesulfonamide
CID 50892892
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
2-(4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 50890619

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate (CID 50890075) is propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate is CC(C)OC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is UKHPDWKQEBFGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-12(2)26-17(21)11-19(14-8-4-3-7-13(14)18)27(24,25)16-10-6-5-9-15(16)20(22)23/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 396.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50890075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).