(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide

C19H20N4O4S — CID 108841786

IUPAC(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H20N4O4S/c1-27-17-6-2-14(3-7-17)10-11-22-13-15(12-20)19(24)23-16-4-8-18(9-5-16)28(21,25)26/h2-9,13,22H,10-11H2,1H3,(H,23,24)(H2,21,25,26)/b15-13-
InChIKeyXVNMXEMVISJHNT-SQFISAMPSA-N
MW400.46 g/mol
LogP1.52
Rot. Bonds8

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

(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 108841786) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID108841786
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H20N4O4S/c1-27-17-6-2-14(3-7-17)10-11-22-13-15(12-20)19(24)23-16-4-8-18(9-5-16)28(21,25)26/h2-9,13,22H,10-11H2,1H3,(H,23,24)(H2,21,25,26)/b15-13-
InChIKeyXVNMXEMVISJHNT-SQFISAMPSA-N
XLogP1.52
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
(Z)-3-(2-chloroethylamino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828456
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841963
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108860187
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108825239
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide (CID 108841786) is (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide is COc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is XVNMXEMVISJHNT-SQFISAMPSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-27-17-6-2-14(3-7-17)10-11-22-13-15(12-20)19(24)23-16-4-8-18(9-5-16)28(21,25)26/h2-9,13,22H,10-11H2,1H3,(H,23,24)(H2,21,25,26)/b15-13-.
What are the key properties of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 400.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 108841786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).