[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

C27H29N3O8S — CID 3522794

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C27H29N3O8S/c1-17-10-11-18(27(2,3)4)14-24(17)39(35,36)29-21-9-7-6-8-20(21)26(32)38-16-25(31)28-22-13-12-19(30(33)34)15-23(22)37-5/h6-15,29H,16H2,1-5H3,(H,28,31)
InChIKeyGGTIZUNNNCWDSM-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.81
Rot. Bonds9

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 3522794) has the molecular formula C27H29N3O8S and a molecular weight of 555.61 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
PubChem CID3522794
Molecular FormulaC27H29N3O8S
Molecular Weight555.61 g/mol
Exact Mass555.17
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C27H29N3O8S/c1-17-10-11-18(27(2,3)4)14-24(17)39(35,36)29-21-9-7-6-8-20(21)26(32)38-16-25(31)28-22-13-12-19(30(33)34)15-23(22)37-5/h6-15,29H,16H2,1-5H3,(H,28,31)
InChIKeyGGTIZUNNNCWDSM-UHFFFAOYSA-N
XLogP4.81
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569608
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42969801
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883403
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (CID 3522794) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The InChIKey is GGTIZUNNNCWDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O8S/c1-17-10-11-18(27(2,3)4)14-24(17)39(35,36)29-21-9-7-6-8-20(21)26(32)38-16-25(31)28-22-13-12-19(30(33)34)15-23(22)37-5/h6-15,29H,16H2,1-5H3,(H,28,31).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 555.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3522794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).