ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate

C19H22N2O6S — CID 100528396

IUPACethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O6S/c1-5-27-18(22)12-20(19-14(3)10-13(2)11-15(19)4)28(25,26)17-8-6-16(7-9-17)21(23)24/h6-11H,5,12H2,1-4H3
InChIKeyIQJWNRIWJYWHER-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate

ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100528396) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
PubChem CID100528396
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O6S/c1-5-27-18(22)12-20(19-14(3)10-13(2)11-15(19)4)28(25,26)17-8-6-16(7-9-17)21(23)24/h6-11H,5,12H2,1-4H3
InChIKeyIQJWNRIWJYWHER-UHFFFAOYSA-N
XLogP3.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
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

ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(2,4,6-trimethyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100550650
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
2-(2,4,6-trimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50891881
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate (CID 100528396) is ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is IQJWNRIWJYWHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-27-18(22)12-20(19-14(3)10-13(2)11-15(19)4)28(25,26)17-8-6-16(7-9-17)21(23)24/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 406.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100528396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).