[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H23N3O8S — CID 42967904

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O8S/c1-14-11-23(12-15(2)32-14)33(29,30)19-9-3-16(4-10-19)21(26)31-13-20(25)22-17-5-7-18(8-6-17)24(27)28/h3-10,14-15H,11-13H2,1-2H3,(H,22,25)
InChIKeySBFDXGUHTWPOJH-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.19
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 42967904) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID42967904
Molecular FormulaC21H23N3O8S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O8S/c1-14-11-23(12-15(2)32-14)33(29,30)19-9-3-16(4-10-19)21(26)31-13-20(25)22-17-5-7-18(8-6-17)24(27)28/h3-10,14-15H,11-13H2,1-2H3,(H,22,25)
InChIKeySBFDXGUHTWPOJH-UHFFFAOYSA-N
XLogP2.19
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968359
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
CID 25346792
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531382
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 42967904) is [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)CC(C)O1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is SBFDXGUHTWPOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8S/c1-14-11-23(12-15(2)32-14)33(29,30)19-9-3-16(4-10-19)21(26)31-13-20(25)22-17-5-7-18(8-6-17)24(27)28/h3-10,14-15H,11-13H2,1-2H3,(H,22,25).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 477.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 42967904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).