ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate

C20H18N2O6S — CID 100533956

IUPACethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H18N2O6S/c1-2-28-20(23)14-21(17-8-5-9-18(13-17)22(24)25)29(26,27)19-11-10-15-6-3-4-7-16(15)12-19/h3-13H,2,14H2,1H3
InChIKeyIUTRBMUOHGQBAZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.51
Rot. Bonds7

About ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate

ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate (PubChem CID 100533956) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
PubChem CID100533956
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Nameethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H18N2O6S/c1-2-28-20(23)14-21(17-8-5-9-18(13-17)22(24)25)29(26,27)19-11-10-15-6-3-4-7-16(15)12-19/h3-13H,2,14H2,1H3
InChIKeyIUTRBMUOHGQBAZ-UHFFFAOYSA-N
XLogP3.51
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.51
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-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
CID 100533244
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
CID 100522436
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
2-(3-ethoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100535124
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate (CID 100533956) is ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate is CCOC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate?
The InChIKey is IUTRBMUOHGQBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-2-28-20(23)14-21(17-8-5-9-18(13-17)22(24)25)29(26,27)19-11-10-15-6-3-4-7-16(15)12-19/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate?
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate has a molecular weight of 414.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate is sourced from PubChem (CID 100533956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).