ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate

C18H17N3O6S — CID 100522436

IUPACethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O6S/c1-2-27-18(22)13-20(15-8-6-14(7-9-15)10-11-19)28(25,26)17-5-3-4-16(12-17)21(23)24/h3-9,12H,2,10,13H2,1H3
InChIKeyRGWUCVISIGKXKS-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.42
Rot. Bonds8

About ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate

ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate (PubChem CID 100522436) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
PubChem CID100522436
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
SMILESCCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O6S/c1-2-27-18(22)13-20(15-8-6-14(7-9-15)10-11-19)28(25,26)17-5-3-4-16(12-17)21(23)24/h3-9,12H,2,10,13H2,1H3
InChIKeyRGWUCVISIGKXKS-UHFFFAOYSA-N
XLogP2.42
TPSA130.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.42
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

ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
ethyl 2-[4-(cyanomethyl)-N-naphthalen-2-ylsulfonylanilino]acetate
CID 100533244
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate?
The IUPAC name of ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate (CID 100522436) is ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate.
What is the SMILES notation for ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate?
The canonical SMILES for ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate is CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate?
The InChIKey is RGWUCVISIGKXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-2-27-18(22)13-20(15-8-6-14(7-9-15)10-11-19)28(25,26)17-5-3-4-16(12-17)21(23)24/h3-9,12H,2,10,13H2,1H3.
What are the key properties of ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate?
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate has a molecular weight of 403.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate is sourced from PubChem (CID 100522436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).