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

C20H22N4O4S — CID 108840853

IUPAC(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22N4O4S/c1-28-18-6-2-16(3-7-18)13-24-20(25)17(12-21)14-23-11-10-15-4-8-19(9-5-15)29(22,26)27/h2-9,14,23H,10-11,13H2,1H3,(H,24,25)(H2,22,26,27)/b17-14-
InChIKeyQLNXYBWKUFXNQF-VKAVYKQESA-N
MW414.49 g/mol
LogP1.20
Rot. Bonds9

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

(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (PubChem CID 108840853) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
PubChem CID108840853
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22N4O4S/c1-28-18-6-2-16(3-7-18)13-24-20(25)17(12-21)14-23-11-10-15-4-8-19(9-5-15)29(22,26)27/h2-9,14,23H,10-11,13H2,1H3,(H,24,25)(H2,22,26,27)/b17-14-
InChIKeyQLNXYBWKUFXNQF-VKAVYKQESA-N
XLogP1.20
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.20
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-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841786
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108829234
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108863313
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (CID 108840853) is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The InChIKey is QLNXYBWKUFXNQF-VKAVYKQESA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-18-6-2-16(3-7-18)13-24-20(25)17(12-21)14-23-11-10-15-4-8-19(9-5-15)29(22,26)27/h2-9,14,23H,10-11,13H2,1H3,(H,24,25)(H2,22,26,27)/b17-14-.
What are the key properties of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide has a molecular weight of 414.49 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).