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

C19H19IN4O3S — CID 108860187

IUPAC(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19IN4O3S/c1-13-10-16(20)4-7-18(13)24-19(25)15(11-21)12-23-9-8-14-2-5-17(6-3-14)28(22,26)27/h2-7,10,12,23H,8-9H2,1H3,(H,24,25)(H2,22,26,27)/b15-12-
InChIKeyRLBCUIHJXRUYAE-QINSGFPZSA-N
MW510.36 g/mol
LogP2.43
Rot. Bonds7

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

(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (PubChem CID 108860187) has the molecular formula C19H19IN4O3S and a molecular weight of 510.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
PubChem CID108860187
Molecular FormulaC19H19IN4O3S
Molecular Weight510.36 g/mol
Exact Mass510.02
IUPAC Name(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19IN4O3S/c1-13-10-16(20)4-7-18(13)24-19(25)15(11-21)12-23-9-8-14-2-5-17(6-3-14)28(22,26)27/h2-7,10,12,23H,8-9H2,1H3,(H,24,25)(H2,22,26,27)/b15-12-
InChIKeyRLBCUIHJXRUYAE-QINSGFPZSA-N
XLogP2.43
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 52.43
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108825239
(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
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide (CID 108860187) is (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
The InChIKey is RLBCUIHJXRUYAE-QINSGFPZSA-N. The full InChI is InChI=1S/C19H19IN4O3S/c1-13-10-16(20)4-7-18(13)24-19(25)15(11-21)12-23-9-8-14-2-5-17(6-3-14)28(22,26)27/h2-7,10,12,23H,8-9H2,1H3,(H,24,25)(H2,22,26,27)/b15-12-.
What are the key properties of (Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide has a molecular weight of 510.36 g/mol, XLogP of 2.43, 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-(4-iodo-2-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108860187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).