(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide

C18H19N7O3S — CID 108841993

IUPAC(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H19N7O3S/c19-12-14(17(26)23-15-2-4-16(5-3-15)29(20,27)28)13-24-8-10-25(11-9-24)18-21-6-1-7-22-18/h1-7,13H,8-11H2,(H,23,26)(H2,20,27,28)/b14-13-
InChIKeyQGSBPDUDTSGGQG-YPKPFQOOSA-N
MW413.46 g/mol
LogP0.29
Rot. Bonds5

About (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide

(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 108841993) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID108841993
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H19N7O3S/c19-12-14(17(26)23-15-2-4-16(5-3-15)29(20,27)28)13-24-8-10-25(11-9-24)18-21-6-1-7-22-18/h1-7,13H,8-11H2,(H,23,26)(H2,20,27,28)/b14-13-
InChIKeyQGSBPDUDTSGGQG-YPKPFQOOSA-N
XLogP0.29
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821538
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108841883
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 108841993) is (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide is N#C/C(=C/N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is QGSBPDUDTSGGQG-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H19N7O3S/c19-12-14(17(26)23-15-2-4-16(5-3-15)29(20,27)28)13-24-8-10-25(11-9-24)18-21-6-1-7-22-18/h1-7,13H,8-11H2,(H,23,26)(H2,20,27,28)/b14-13-.
What are the key properties of (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 413.46 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 108841993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).