[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C18H18N2O7S — CID 7849159

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C18H18N2O7S/c1-11-4-6-14(28(3,25)26)9-15(11)18(22)27-10-17(21)19-16-7-5-13(20(23)24)8-12(16)2/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyYVEHJEHREIVFTO-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.41
Rot. Bonds6

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849159) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849159
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C18H18N2O7S/c1-11-4-6-14(28(3,25)26)9-15(11)18(22)27-10-17(21)19-16-7-5-13(20(23)24)8-12(16)2/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyYVEHJEHREIVFTO-UHFFFAOYSA-N
XLogP2.41
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.41
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-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849159) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is YVEHJEHREIVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-11-4-6-14(28(3,25)26)9-15(11)18(22)27-10-17(21)19-16-7-5-13(20(23)24)8-12(16)2/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 406.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).