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

C18H16Cl2N4O3S — CID 108825239

IUPAC(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl2N4O3S/c19-15-2-1-3-16(17(15)20)24-18(25)13(10-21)11-23-9-8-12-4-6-14(7-5-12)28(22,26)27/h1-7,11,23H,8-9H2,(H,24,25)(H2,22,26,27)/b13-11-
InChIKeyWIIBFKVMTRHWRO-QBFSEMIESA-N
MW439.32 g/mol
LogP2.82
Rot. Bonds7

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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (PubChem CID 108825239) has the molecular formula C18H16Cl2N4O3S and a molecular weight of 439.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
PubChem CID108825239
Molecular FormulaC18H16Cl2N4O3S
Molecular Weight439.32 g/mol
Exact Mass438.03
IUPAC Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl2N4O3S/c19-15-2-1-3-16(17(15)20)24-18(25)13(10-21)11-23-9-8-12-4-6-14(7-5-12)28(22,26)27/h1-7,11,23H,8-9H2,(H,24,25)(H2,22,26,27)/b13-11-
InChIKeyWIIBFKVMTRHWRO-QBFSEMIESA-N
XLogP2.82
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 52.82
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)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108825341
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108860187
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842069
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825100
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822630
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841786
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825180

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (CID 108825239) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is N#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The InChIKey is WIIBFKVMTRHWRO-QBFSEMIESA-N. The full InChI is InChI=1S/C18H16Cl2N4O3S/c19-15-2-1-3-16(17(15)20)24-18(25)13(10-21)11-23-9-8-12-4-6-14(7-5-12)28(22,26)27/h1-7,11,23H,8-9H2,(H,24,25)(H2,22,26,27)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide has a molecular weight of 439.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108825239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).