ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate

C16H19N3O6S — CID 8812538

IUPACethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O
InChIInChI=1S/C16H19N3O6S/c1-2-25-16(21)12(10-17)11-18-14-9-13(3-4-15(14)20)26(22,23)19-5-7-24-8-6-19/h3-4,9,11,18,20H,2,5-8H2,1H3/b12-11+
InChIKeyPHCPONYCAJUNIZ-VAWYXSNFSA-N
MW381.41 g/mol
LogP0.80
Rot. Bonds6

About ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate (PubChem CID 8812538) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
PubChem CID8812538
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Nameethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O
InChIInChI=1S/C16H19N3O6S/c1-2-25-16(21)12(10-17)11-18-14-9-13(3-4-15(14)20)26(22,23)19-5-7-24-8-6-19/h3-4,9,11,18,20H,2,5-8H2,1H3/b12-11+
InChIKeyPHCPONYCAJUNIZ-VAWYXSNFSA-N
XLogP0.80
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851152
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847795
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824396
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861164
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839644
(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide
CID 108818578
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 27672653
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826633
ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
CID 8811884
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6530188

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate (CID 8812538) is ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O.
What is the InChIKey of ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate?
The InChIKey is PHCPONYCAJUNIZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-2-25-16(21)12(10-17)11-18-14-9-13(3-4-15(14)20)26(22,23)19-5-7-24-8-6-19/h3-4,9,11,18,20H,2,5-8H2,1H3/b12-11+.
What are the key properties of ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate has a molecular weight of 381.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate is sourced from PubChem (CID 8812538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).