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

C18H22N4O5S — CID 108831022

IUPACethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(24)13-7-9-22(10-8-13)17(23)14(11-19)12-21-15-3-5-16(6-4-15)28(20,25)26/h3-6,12-13,21H,2,7-10H2,1H3,(H2,20,25,26)/b14-12-
InChIKeyFYHCPZHXONWNJL-OWBHPGMISA-N
MW406.46 g/mol
LogP0.96
Rot. Bonds6

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

ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831022) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831022
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C18H22N4O5S/c1-2-27-18(24)13-7-9-22(10-8-13)17(23)14(11-19)12-21-15-3-5-16(6-4-15)28(20,25)26/h3-6,12-13,21H,2,7-10H2,1H3,(H2,20,25,26)/b14-12-
InChIKeyFYHCPZHXONWNJL-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'}

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Related Compounds

1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832133
ethyl 1-[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108830968
4-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzenesulfonamide
CID 108862208
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831050
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate (CID 108831022) is ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is FYHCPZHXONWNJL-OWBHPGMISA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-27-18(24)13-7-9-22(10-8-13)17(23)14(11-19)12-21-15-3-5-16(6-4-15)28(20,25)26/h3-6,12-13,21H,2,7-10H2,1H3,(H2,20,25,26)/b14-12-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-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-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).