2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide

C19H22FN5O6S — CID 24982773

IUPAC2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22FN5O6S/c1-23(2)16-8-7-15(10-17(16)25(28)29)32(30,31)21-11-19(27)24(3)12-18(26)22-14-6-4-5-13(20)9-14/h4-10,21H,11-12H2,1-3H3,(H,22,26)
InChIKeyRNMRGANZVBHVIZ-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.18
Rot. Bonds9

About 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide

2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 24982773) has the molecular formula C19H22FN5O6S and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID24982773
Molecular FormulaC19H22FN5O6S
Molecular Weight467.48 g/mol
Exact Mass467.13
IUPAC Name2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22FN5O6S/c1-23(2)16-8-7-15(10-17(16)25(28)29)32(30,31)21-11-19(27)24(3)12-18(26)22-14-6-4-5-13(20)9-14/h4-10,21H,11-12H2,1-3H3,(H,22,26)
InChIKeyRNMRGANZVBHVIZ-UHFFFAOYSA-N
XLogP1.18
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.18
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

4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
N-(3-fluorophenyl)-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 4966557
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
CB29 (derivative 14)
CID 28020013
CB29 (derivative 2)
CID 8852567
CB29 (derivative 19)
CID 17560769
CB29 (derivative 13)
CID 24661959
N-[4-[(2-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 346529

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide (CID 24982773) is 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is RNMRGANZVBHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O6S/c1-23(2)16-8-7-15(10-17(16)25(28)29)32(30,31)21-11-19(27)24(3)12-18(26)22-14-6-4-5-13(20)9-14/h4-10,21H,11-12H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 467.48 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 24982773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).