(E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide

C22H23Cl2FN4O3S — CID 68885123

IUPAC(E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide
SMILESCN(Cc1ccc(C2=NCCN2)cc1F)C(=O)/C=C/CN(C)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2FN4O3S/c1-28(14-16-9-8-15(13-18(16)25)22-26-10-11-27-22)20(30)7-4-12-29(2)33(31,32)19-6-3-5-17(23)21(19)24/h3-9,13H,10-12,14H2,1-2H3,(H,26,27)/b7-4+
InChIKeyKNYFQTCJHAMMFR-QPJJXVBHSA-N
MW513.42 g/mol
LogP3.32
Rot. Bonds8

About (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide

(E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide (PubChem CID 68885123) has the molecular formula C22H23Cl2FN4O3S and a molecular weight of 513.42 g/mol. Its IUPAC name is (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide
PubChem CID68885123
Molecular FormulaC22H23Cl2FN4O3S
Molecular Weight513.42 g/mol
Exact Mass512.09
IUPAC Name(E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide
SMILESCN(Cc1ccc(C2=NCCN2)cc1F)C(=O)/C=C/CN(C)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H23Cl2FN4O3S/c1-28(14-16-9-8-15(13-18(16)25)22-26-10-11-27-22)20(30)7-4-12-29(2)33(31,32)19-6-3-5-17(23)21(19)24/h3-9,13H,10-12,14H2,1-2H3,(H,26,27)/b7-4+
InChIKeyKNYFQTCJHAMMFR-QPJJXVBHSA-N
XLogP3.32
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide (CID 68885123) is (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide is CN(Cc1ccc(C2=NCCN2)cc1F)C(=O)/C=C/CN(C)S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide?
The InChIKey is KNYFQTCJHAMMFR-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O3S/c1-28(14-16-9-8-15(13-18(16)25)22-26-10-11-27-22)20(30)7-4-12-29(2)33(31,32)19-6-3-5-17(23)21(19)24/h3-9,13H,10-12,14H2,1-2H3,(H,26,27)/b7-4+.
What are the key properties of (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide?
(E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide has a molecular weight of 513.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide is sourced from PubChem (CID 68885123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).