ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate

C18H18N2O7S — CID 541000

IUPACethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate
SMILESCCOC(=O)CN(C(C)=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O7S/c1-3-27-18(22)12-19(13(2)21)14-4-8-16(9-5-14)28(25,26)17-10-6-15(7-11-17)20(23)24/h4-11H,3,12H2,1-2H3
InChIKeyRUOHFYBWCZYTGY-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate

ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate (PubChem CID 541000) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate
PubChem CID541000
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Nameethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate
SMILESCCOC(=O)CN(C(C)=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O7S/c1-3-27-18(22)12-19(13(2)21)14-4-8-16(9-5-14)28(25,26)17-10-6-15(7-11-17)20(23)24/h4-11H,3,12H2,1-2H3
InChIKeyRUOHFYBWCZYTGY-UHFFFAOYSA-N
XLogP2.34
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687517
Ethanol, 2-[ethyl[4-[2-[2-(methylsulfonyl)-4-nitrophenyl]diazenyl]phenyl]amino]-, 1-acetate
CID 112858
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132223
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24816552
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982859
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982943
[2-[(1,1-Dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 25163797
4-Morpholineacetamide, N-(4-((4-nitrophenyl)thio)phenyl)-
CID 3050735
2-(Morpholin-4-yl)-n-{4-[(4-nitrophenyl)sulfonyl]phenyl}acetamide
CID 282864
N-[2-(morpholin-4-yl)-2-oxoethyl]-2-nitro-N-phenylbenzenesulfonamide
CID 1108114
Ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate
CID 139216535
ethyl 2-(benzenesulfonyl)-4-(N-methyl-4-nitroanilino)-4-oxobutanoate
CID 166437604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate?
The IUPAC name of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate (CID 541000) is ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate.
What is the SMILES notation for ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate?
The canonical SMILES for ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate is CCOC(=O)CN(C(C)=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate?
The InChIKey is RUOHFYBWCZYTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-3-27-18(22)12-19(13(2)21)14-4-8-16(9-5-14)28(25,26)17-10-6-15(7-11-17)20(23)24/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate?
ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate has a molecular weight of 406.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]acetate is sourced from PubChem (CID 541000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).