ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate

C19H20N2O7S — CID 166437604

IUPACethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O7S/c1-3-28-19(23)17(29(26,27)16-7-5-4-6-8-16)13-18(22)20(2)14-9-11-15(12-10-14)21(24)25/h4-12,17H,3,13H2,1-2H3
InChIKeyHYMOZKUBEIWJKE-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.35
Rot. Bonds8

About ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate

ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate (PubChem CID 166437604) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate
PubChem CID166437604
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O7S/c1-3-28-19(23)17(29(26,27)16-7-5-4-6-8-16)13-18(22)20(2)14-9-11-15(12-10-14)21(24)25/h4-12,17H,3,13H2,1-2H3
InChIKeyHYMOZKUBEIWJKE-UHFFFAOYSA-N
XLogP2.35
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
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

ethyl 2-(benzenesulfonyl)-3-methyl-4-(N-methylanilino)-4-oxobutanoate
CID 166437605
ethyl 2-(benzenesulfonyl)-4-(N-methylanilino)-4-oxobutanoate
CID 166437922
4-Nitro-4'-[[N-acetyl]carbethoxymethylamino]diphenyl sulfone
CID 541000
Ethyl N-[4-[p-nitrophenylsulfonyl]phenyl]-N-acetylalaninate
CID 627690
2-(Benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 4039259
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfanylpropanoate
CID 8393741
[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 8393742
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984571
[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984573
3-(Benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 17310088
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357342
methyl N-methyl-N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]carbamate
CID 56045062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate (CID 166437604) is ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate is CCOC(=O)C(CC(=O)N(C)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate?
The InChIKey is HYMOZKUBEIWJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-3-28-19(23)17(29(26,27)16-7-5-4-6-8-16)13-18(22)20(2)14-9-11-15(12-10-14)21(24)25/h4-12,17H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate?
ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate has a molecular weight of 420.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 166437604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).