(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide

C21H24N4O3S — CID 108851249

IUPAC(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C21H24N4O3S/c1-14-10-15(2)20(16(3)11-14)25-21(26)18(12-22)13-24-9-8-17-4-6-19(7-5-17)29(23,27)28/h4-7,10-11,13,24H,8-9H2,1-3H3,(H,25,26)(H2,23,27,28)/b18-13-
InChIKeyUMHSTDFNHGTNHA-AQTBWJFISA-N
MW412.52 g/mol
LogP2.44
Rot. Bonds7

About (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851249) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851249
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C21H24N4O3S/c1-14-10-15(2)20(16(3)11-14)25-21(26)18(12-22)13-24-9-8-17-4-6-19(7-5-17)29(23,27)28/h4-7,10-11,13,24H,8-9H2,1-3H3,(H,25,26)(H2,23,27,28)/b18-13-
InChIKeyUMHSTDFNHGTNHA-AQTBWJFISA-N
XLogP2.44
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822630
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108860187
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841786
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851242
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108825239
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851071
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851249) is (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is UMHSTDFNHGTNHA-AQTBWJFISA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-10-15(2)20(16(3)11-14)25-21(26)18(12-22)13-24-9-8-17-4-6-19(7-5-17)29(23,27)28/h4-7,10-11,13,24H,8-9H2,1-3H3,(H,25,26)(H2,23,27,28)/b18-13-.
What are the key properties of (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 412.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).