ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate

C18H22N4O5S — CID 108841883

IUPACethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(24)13-4-3-9-22(11-13)12-14(10-19)17(23)21-15-5-7-16(8-6-15)28(20,25)26/h5-8,12-13H,2-4,9,11H2,1H3,(H,21,23)(H2,20,25,26)/b14-12-
InChIKeyYUQQVARCSXWVQN-OWBHPGMISA-N
MW406.46 g/mol
LogP0.96
Rot. Bonds6

About ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate

ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate (PubChem CID 108841883) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
PubChem CID108841883
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(24)13-4-3-9-22(11-13)12-14(10-19)17(23)21-15-5-7-16(8-6-15)28(20,25)26/h5-8,12-13H,2-4,9,11H2,1H3,(H,21,23)(H2,20,25,26)/b14-12-
InChIKeyYUQQVARCSXWVQN-OWBHPGMISA-N
XLogP0.96
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 1-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108851166
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108837793
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
CID 108844079
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108835555
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845571
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate (CID 108841883) is ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate?
The InChIKey is YUQQVARCSXWVQN-OWBHPGMISA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-27-18(24)13-4-3-9-22(11-13)12-14(10-19)17(23)21-15-5-7-16(8-6-15)28(20,25)26/h5-8,12-13H,2-4,9,11H2,1H3,(H,21,23)(H2,20,25,26)/b14-12-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate?
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 108841883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).