2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide

C17H19FN4O5S — CID 16959542

IUPAC2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O5S/c1-2-21(11-17(23)20-10-12-3-5-13(18)6-4-12)15-8-7-14(28(19,26)27)9-16(15)22(24)25/h3-9H,2,10-11H2,1H3,(H,20,23)(H2,19,26,27)
InChIKeyGWNWNNMICPHNBG-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.52
Rot. Bonds8

About 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide

2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 16959542) has the molecular formula C17H19FN4O5S and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID16959542
Molecular FormulaC17H19FN4O5S
Molecular Weight410.43 g/mol
Exact Mass410.11
IUPAC Name2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O5S/c1-2-21(11-17(23)20-10-12-3-5-13(18)6-4-12)15-8-7-14(28(19,26)27)9-16(15)22(24)25/h3-9H,2,10-11H2,1H3,(H,20,23)(H2,19,26,27)
InChIKeyGWNWNNMICPHNBG-UHFFFAOYSA-N
XLogP1.52
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(N-ethyl-4-fluoro-2-nitroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 9113030
2-(2-cyano-N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 133400790
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28561266
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
3-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-(3-sulfamoylphenyl)propanamide
CID 55483038
2-(N-ethyl-4-methylsulfonyl-2-nitroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4784930
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30305984
2-(N-ethyl-2,4-dimethylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55864568

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide (CID 16959542) is 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide is CCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is GWNWNNMICPHNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O5S/c1-2-21(11-17(23)20-10-12-3-5-13(18)6-4-12)15-8-7-14(28(19,26)27)9-16(15)22(24)25/h3-9H,2,10-11H2,1H3,(H,20,23)(H2,19,26,27).
What are the key properties of 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide?
2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 410.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 16959542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).