(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide

C18H26N6O3S — CID 108864101

IUPAC(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C18H26N6O3S/c19-13-16(18(25)23-9-12-24-10-7-21-8-11-24)14-22-6-5-15-1-3-17(4-2-15)28(20,26)27/h1-4,14,21-22H,5-12H2,(H,23,25)(H2,20,26,27)/b16-14-
InChIKeyMSLKBIRUDNUCIM-PEZBUJJGSA-N
MW406.51 g/mol
LogP-1.11
Rot. Bonds9

About (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (PubChem CID 108864101) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
PubChem CID108864101
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C18H26N6O3S/c19-13-16(18(25)23-9-12-24-10-7-21-8-11-24)14-22-6-5-15-1-3-17(4-2-15)28(20,26)27/h1-4,14,21-22H,5-12H2,(H,23,25)(H2,20,26,27)/b16-14-
InChIKeyMSLKBIRUDNUCIM-PEZBUJJGSA-N
XLogP-1.11
TPSA140.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883
N-(2-piperazin-1-ylethyl)-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108517755
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863161
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863891
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (CID 108864101) is (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is N#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)NCCN1CCNCC1.
What is the InChIKey of (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The InChIKey is MSLKBIRUDNUCIM-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H26N6O3S/c19-13-16(18(25)23-9-12-24-10-7-21-8-11-24)14-22-6-5-15-1-3-17(4-2-15)28(20,26)27/h1-4,14,21-22H,5-12H2,(H,23,25)(H2,20,26,27)/b16-14-.
What are the key properties of (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide has a molecular weight of 406.51 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108864101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).