[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C19H21N3O9S2 — CID 4841722

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H21N3O9S2/c1-29-12-4-6-16(30-2)14(8-12)21-18(23)11-31-19(24)10-20-33(27,28)13-5-7-17(32-3)15(9-13)22(25)26/h4-9,20H,10-11H2,1-3H3,(H,21,23)
InChIKeyKSDRDJIOMKHFNX-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.79
Rot. Bonds11

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 4841722) has the molecular formula C19H21N3O9S2 and a molecular weight of 499.52 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID4841722
Molecular FormulaC19H21N3O9S2
Molecular Weight499.52 g/mol
Exact Mass499.07
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H21N3O9S2/c1-29-12-4-6-16(30-2)14(8-12)21-18(23)11-31-19(24)10-20-33(27,28)13-5-7-17(32-3)15(9-13)22(25)26/h4-9,20H,10-11H2,1-3H3,(H,21,23)
InChIKeyKSDRDJIOMKHFNX-UHFFFAOYSA-N
XLogP1.79
TPSA163.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119890
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120018
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3572885
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 2571060
N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 21383211
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4831684
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide
CID 112999196
3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961701
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234623

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 4841722) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is COc1ccc(OC)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is KSDRDJIOMKHFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O9S2/c1-29-12-4-6-16(30-2)14(8-12)21-18(23)11-31-19(24)10-20-33(27,28)13-5-7-17(32-3)15(9-13)22(25)26/h4-9,20H,10-11H2,1-3H3,(H,21,23).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 499.52 g/mol, XLogP of 1.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4841722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).