[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C18H18N2O7S — CID 27749168

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1c(NC(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7S/c1-12-15(7-4-8-16(12)20(23)24)19-17(21)10-27-18(22)14-6-3-5-13(9-14)11-28(2,25)26/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyVXAJCVNPPFJFCR-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.24
Rot. Bonds7

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 27749168) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID27749168
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1c(NC(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7S/c1-12-15(7-4-8-16(12)20(23)24)19-17(21)10-27-18(22)14-6-3-5-13(9-14)11-28(2,25)26/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyVXAJCVNPPFJFCR-UHFFFAOYSA-N
XLogP2.24
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.24
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-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749348
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2116222

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 27749168) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is Cc1c(NC(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is VXAJCVNPPFJFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-12-15(7-4-8-16(12)20(23)24)19-17(21)10-27-18(22)14-6-3-5-13(9-14)11-28(2,25)26/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 406.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 27749168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).