[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate

C18H18FN3O7S — CID 46812039

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O7S/c1-11(18(24)21-13-5-8-15(19)16(10-13)22(25)26)29-17(23)9-4-12-2-6-14(7-3-12)30(20,27)28/h2-3,5-8,10-11H,4,9H2,1H3,(H,21,24)(H2,20,27,28)
InChIKeyVZQWKFFARZLHAB-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.88
Rot. Bonds8

About [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate (PubChem CID 46812039) has the molecular formula C18H18FN3O7S and a molecular weight of 439.42 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate
PubChem CID46812039
Molecular FormulaC18H18FN3O7S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O7S/c1-11(18(24)21-13-5-8-15(19)16(10-13)22(25)26)29-17(23)9-4-12-2-6-14(7-3-12)30(20,27)28/h2-3,5-8,10-11H,4,9H2,1H3,(H,21,24)(H2,20,27,28)
InChIKeyVZQWKFFARZLHAB-UHFFFAOYSA-N
XLogP1.88
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812038
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667297
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404712
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275899

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate (CID 46812039) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate is CC(OC(=O)CCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
The InChIKey is VZQWKFFARZLHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O7S/c1-11(18(24)21-13-5-8-15(19)16(10-13)22(25)26)29-17(23)9-4-12-2-6-14(7-3-12)30(20,27)28/h2-3,5-8,10-11H,4,9H2,1H3,(H,21,24)(H2,20,27,28).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate has a molecular weight of 439.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate is sourced from PubChem (CID 46812039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).