N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide

C17H16FN3O6S — CID 9441312

IUPACN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16FN3O6S/c1-20(10-16(22)19-13-6-4-12(18)5-7-13)17(23)11-3-8-15(28(2,26)27)14(9-11)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyMGTNBUWGFAWHBE-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.85
Rot. Bonds6

About N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide

N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 9441312) has the molecular formula C17H16FN3O6S and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
PubChem CID9441312
Molecular FormulaC17H16FN3O6S
Molecular Weight409.40 g/mol
Exact Mass409.07
IUPAC NameN-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16FN3O6S/c1-20(10-16(22)19-13-6-4-12(18)5-7-13)17(23)11-3-8-15(28(2,26)27)14(9-11)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyMGTNBUWGFAWHBE-UHFFFAOYSA-N
XLogP1.85
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

N-[2-(4-fluoroanilino)-2-oxoethyl]-N,4-dimethyl-3-sulfamoylbenzamide
CID 9089681
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 18112696
4-(dimethylamino)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9431432
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 9426942
2-(4-fluoro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183880
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891186
N-[2-(3-fluoroanilino)-2-oxoethyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7719448
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9392082
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(methylsulfamoyl)benzamide
CID 9440801

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide (CID 9441312) is N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is MGTNBUWGFAWHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O6S/c1-20(10-16(22)19-13-6-4-12(18)5-7-13)17(23)11-3-8-15(28(2,26)27)14(9-11)21(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 409.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 9441312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).