ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate

C22H20N2O4S — CID 100533244

IUPACethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H20N2O4S/c1-2-28-22(25)16-24(20-10-7-17(8-11-20)13-14-23)29(26,27)21-12-9-18-5-3-4-6-19(18)15-21/h3-12,15H,2,13,16H2,1H3
InChIKeyGMGSXMOVKXHHQQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.66
Rot. Bonds7

About ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate

ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate (PubChem CID 100533244) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
PubChem CID100533244
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Nameethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H20N2O4S/c1-2-28-22(25)16-24(20-10-7-17(8-11-20)13-14-23)29(26,27)21-12-9-18-5-3-4-6-19(18)15-21/h3-12,15H,2,13,16H2,1H3
InChIKeyGMGSXMOVKXHHQQ-UHFFFAOYSA-N
XLogP3.66
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
CID 100522436
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530643
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-[[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-naphthalen-2-ylsulfonylamino]acetate
CID 70239232
methyl 2-(3-chloro-4-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100533138
methyl 2-(2-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530154
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 1288778
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate?
The IUPAC name of ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate (CID 100533244) is ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate.
What is the SMILES notation for ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate?
The canonical SMILES for ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate is CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate?
The InChIKey is GMGSXMOVKXHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-2-28-22(25)16-24(20-10-7-17(8-11-20)13-14-23)29(26,27)21-12-9-18-5-3-4-6-19(18)15-21/h3-12,15H,2,13,16H2,1H3.
What are the key properties of ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate?
ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate has a molecular weight of 408.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate is sourced from PubChem (CID 100533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).