ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate

C19H17ClN2O4S — CID 93475762

IUPACethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
SMILESCCOC(=O)[C@H](N/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H17ClN2O4S/c1-2-26-19(23)18(14-6-4-3-5-7-14)22-13-17(12-21)27(24,25)16-10-8-15(20)9-11-16/h3-11,13,18,22H,2H2,1H3/b17-13+/t18-/m1/s1
InChIKeyAMSRFZABDYXPBE-VJSYINPZSA-N
MW404.88 g/mol
LogP3.37
Rot. Bonds7

About ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate

ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate (PubChem CID 93475762) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
PubChem CID93475762
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Nameethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
SMILESCCOC(=O)[C@H](N/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H17ClN2O4S/c1-2-26-19(23)18(14-6-4-3-5-7-14)22-13-17(12-21)27(24,25)16-10-8-15(20)9-11-16/h3-11,13,18,22H,2H2,1H3/b17-13+/t18-/m1/s1
InChIKeyAMSRFZABDYXPBE-VJSYINPZSA-N
XLogP3.37
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate (CID 93475762) is ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate is CCOC(=O)[C@H](N/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate?
The InChIKey is AMSRFZABDYXPBE-VJSYINPZSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-2-26-19(23)18(14-6-4-3-5-7-14)22-13-17(12-21)27(24,25)16-10-8-15(20)9-11-16/h3-11,13,18,22H,2H2,1H3/b17-13+/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate?
ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate has a molecular weight of 404.88 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate is sourced from PubChem (CID 93475762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).