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

C19H20N2O7S — CID 627690

IUPACethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate
SMILESCCOC(=O)C(C)N(C(C)=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O7S/c1-4-28-19(23)13(2)20(14(3)22)15-5-9-17(10-6-15)29(26,27)18-11-7-16(8-12-18)21(24)25/h5-13H,4H2,1-3H3
InChIKeyRMMBBIFTUYENHW-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.73
Rot. Bonds7

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

ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate (PubChem CID 627690) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate
PubChem CID627690
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate
SMILESCCOC(=O)C(C)N(C(C)=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O7S/c1-4-28-19(23)13(2)20(14(3)22)15-5-9-17(10-6-15)29(26,27)18-11-7-16(8-12-18)21(24)25/h5-13H,4H2,1-3H3
InChIKeyRMMBBIFTUYENHW-UHFFFAOYSA-N
XLogP2.73
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.73
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
[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
(r)-2-(N-benzenesulfonyl-N-phenyl)aminopropionic acid ethyl ester
CID 129788165
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
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate?
The IUPAC name of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate (CID 627690) is ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate.
What is the SMILES notation for ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate?
The canonical SMILES for ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate is CCOC(=O)C(C)N(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]propanoate?
The InChIKey is RMMBBIFTUYENHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-4-28-19(23)13(2)20(14(3)22)15-5-9-17(10-6-15)29(26,27)18-11-7-16(8-12-18)21(24)25/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate?
ethyl 2-[N-acetyl-4-(4-nitrophenyl)sulfonylanilino]propanoate has a molecular weight of 420.44 g/mol, XLogP of 2.73, 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]propanoate is sourced from PubChem (CID 627690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).