[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C26H24N2O6S — CID 42983727

IUPAC[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)c2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O6S/c1-16-8-4-5-9-19(16)17(2)27-24(29)15-34-26(31)21-11-7-6-10-20(21)25(30)18-12-13-23(35-3)22(14-18)28(32)33/h4-14,17H,15H2,1-3H3,(H,27,29)
InChIKeyUFAGOLBSTDZALO-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.89
Rot. Bonds9

About [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 42983727) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID42983727
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)c2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O6S/c1-16-8-4-5-9-19(16)17(2)27-24(29)15-34-26(31)21-11-7-6-10-20(21)25(30)18-12-13-23(35-3)22(14-18)28(32)33/h4-14,17H,15H2,1-3H3,(H,27,29)
InChIKeyUFAGOLBSTDZALO-UHFFFAOYSA-N
XLogP4.89
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.89
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-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16958625
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7257245
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 42983727) is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(C)c2ccccc2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is UFAGOLBSTDZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-16-8-4-5-9-19(16)17(2)27-24(29)15-34-26(31)21-11-7-6-10-20(21)25(30)18-12-13-23(35-3)22(14-18)28(32)33/h4-14,17H,15H2,1-3H3,(H,27,29).
What are the key properties of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 492.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 42983727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).