2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide

C21H16F3N3O5S — CID 1298495

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O5S/c22-21(23,24)15-9-11-16(12-10-15)25-20(28)14-26(17-5-4-6-18(13-17)27(29)30)33(31,32)19-7-2-1-3-8-19/h1-13H,14H2,(H,25,28)
InChIKeyOMMPIMOYBJUHTO-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.45
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 1298495) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID1298495
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O5S/c22-21(23,24)15-9-11-16(12-10-15)25-20(28)14-26(17-5-4-6-18(13-17)27(29)30)33(31,32)19-7-2-1-3-8-19/h1-13H,14H2,(H,25,28)
InChIKeyOMMPIMOYBJUHTO-UHFFFAOYSA-N
XLogP4.45
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 141328819
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-difluorophenyl)acetamide
CID 1317979
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881113
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-phenylethyl)acetamide
CID 5209703
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 1298495) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OMMPIMOYBJUHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c22-21(23,24)15-9-11-16(12-10-15)25-20(28)14-26(17-5-4-6-18(13-17)27(29)30)33(31,32)19-7-2-1-3-8-19/h1-13H,14H2,(H,25,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 479.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1298495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).