1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

C19H18F3N3O6S — CID 110824776

IUPAC1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18F3N3O6S/c20-19(21,22)14-4-5-16(17(11-14)25(27)28)23-12-18(26)13-2-1-3-15(10-13)32(29,30)24-6-8-31-9-7-24/h1-5,10-11,23H,6-9,12H2
InChIKeyRNVHAOBQNIUNMV-UHFFFAOYSA-N
MW473.43 g/mol
LogP2.93
Rot. Bonds7

About 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone

1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (PubChem CID 110824776) has the molecular formula C19H18F3N3O6S and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
PubChem CID110824776
Molecular FormulaC19H18F3N3O6S
Molecular Weight473.43 g/mol
Exact Mass473.09
IUPAC Name1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18F3N3O6S/c20-19(21,22)14-4-5-16(17(11-14)25(27)28)23-12-18(26)13-2-1-3-15(10-13)32(29,30)24-6-8-31-9-7-24/h1-5,10-11,23H,6-9,12H2
InChIKeyRNVHAOBQNIUNMV-UHFFFAOYSA-N
XLogP2.93
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824505
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824277
3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 55907476
1-(3-morpholin-4-ylsulfonylphenyl)-2-(1,3-thiazol-2-ylamino)ethanone
CID 110824781
2-(benzylamino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824752

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone (CID 110824776) is 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
The InChIKey is RNVHAOBQNIUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O6S/c20-19(21,22)14-4-5-16(17(11-14)25(27)28)23-12-18(26)13-2-1-3-15(10-13)32(29,30)24-6-8-31-9-7-24/h1-5,10-11,23H,6-9,12H2.
What are the key properties of 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone?
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone has a molecular weight of 473.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 110824776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).