[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C18H18N2O5S — CID 7555285

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C18H18N2O5S/c1-12-5-3-4-6-16(12)26-11-18(22)25-10-17(21)19-15-8-7-14(20(23)24)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyCUTJGKJKQZJKFM-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.49
Rot. Bonds7

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7555285) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7555285
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C18H18N2O5S/c1-12-5-3-4-6-16(12)26-11-18(22)25-10-17(21)19-15-8-7-14(20(23)24)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyCUTJGKJKQZJKFM-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229636
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555273
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
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-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7555285) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1ccccc1C.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is CUTJGKJKQZJKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-5-3-4-6-16(12)26-11-18(22)25-10-17(21)19-15-8-7-14(20(23)24)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 374.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7555285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).