ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate

C19H21N3O7S — CID 100500698

IUPACethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H21N3O7S/c1-4-29-19(24)12-21(17-6-5-7-18(13(17)2)22(25)26)30(27,28)16-10-8-15(9-11-16)20-14(3)23/h5-11H,4,12H2,1-3H3,(H,20,23)
InChIKeyLJCOILVNSGVVFO-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.62
Rot. Bonds8

About ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate

ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate (PubChem CID 100500698) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate
PubChem CID100500698
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H21N3O7S/c1-4-29-19(24)12-21(17-6-5-7-18(13(17)2)22(25)26)30(27,28)16-10-8-15(9-11-16)20-14(3)23/h5-11H,4,12H2,1-3H3,(H,20,23)
InChIKeyLJCOILVNSGVVFO-UHFFFAOYSA-N
XLogP2.62
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.62
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'}

Analyze ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetate
CID 50889406
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-fluoroanilino)acetate
CID 50889178
methyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methylanilino)acetate
CID 50889081
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-4-chloro-3-methylanilino)acetate
CID 50889734
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50889690
methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
CID 100504404
N-[4-[(2-ethoxyphenyl)-(2-hydrazinyl-2-oxoethyl)sulfamoyl]phenyl]acetamide
CID 50889321
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate (CID 100500698) is ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate is CCOC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate?
The InChIKey is LJCOILVNSGVVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-4-29-19(24)12-21(17-6-5-7-18(13(17)2)22(25)26)30(27,28)16-10-8-15(9-11-16)20-14(3)23/h5-11H,4,12H2,1-3H3,(H,20,23).
What are the key properties of ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate?
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate has a molecular weight of 435.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-methyl-3-nitroanilino)acetate is sourced from PubChem (CID 100500698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).