[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate

C17H16N2O7S — CID 8887030

IUPAC[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7S/c1-11-7-8-12(9-14(11)19(22)23)17(21)26-10-16(20)18-13-5-3-4-6-15(13)27(2,24)25/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeySHZAZKUYBLBKOK-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.10
Rot. Bonds6

About [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 8887030) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID8887030
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7S/c1-11-7-8-12(9-14(11)19(22)23)17(21)26-10-16(20)18-13-5-3-4-6-15(13)27(2,24)25/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeySHZAZKUYBLBKOK-UHFFFAOYSA-N
XLogP2.10
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.10
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-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 41353083
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620623
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 4020245
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2662068
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 8887030) is [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is SHZAZKUYBLBKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-11-7-8-12(9-14(11)19(22)23)17(21)26-10-16(20)18-13-5-3-4-6-15(13)27(2,24)25/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 392.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 8887030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).