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

C22H24ClFN4O3S — CID 68882638

IUPAC(E)-4-[(2-chlorophenyl)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)c1ccccc1Cl
InChIInChI=1S/C22H24ClFN4O3S/c1-27(15-17-10-9-16(14-19(17)24)22-25-11-12-26-22)21(29)8-5-13-28(2)32(30,31)20-7-4-3-6-18(20)23/h3-10,14H,11-13,15H2,1-2H3,(H,25,26)/b8-5+
InChIKeyMTKFXGHFICRFCM-VMPITWQZSA-N
MW478.98 g/mol
LogP2.66
Rot. Bonds8

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

(E)-4-[(2-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide (PubChem CID 68882638) has the molecular formula C22H24ClFN4O3S and a molecular weight of 478.98 g/mol. Its IUPAC name is (E)-4-[(2-chlorophenyl)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-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide
PubChem CID68882638
Molecular FormulaC22H24ClFN4O3S
Molecular Weight478.98 g/mol
Exact Mass478.12
IUPAC Name(E)-4-[(2-chlorophenyl)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)c1ccccc1Cl
InChIInChI=1S/C22H24ClFN4O3S/c1-27(15-17-10-9-16(14-19(17)24)22-25-11-12-26-22)21(29)8-5-13-28(2)32(30,31)20-7-4-3-6-18(20)23/h3-10,14H,11-13,15H2,1-2H3,(H,25,26)/b8-5+
InChIKeyMTKFXGHFICRFCM-VMPITWQZSA-N
XLogP2.66
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-chlorophenyl)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-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide (CID 68882638) is (E)-4-[(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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)c1ccccc1Cl.
What is the InChIKey of (E)-4-[(2-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide?
The InChIKey is MTKFXGHFICRFCM-VMPITWQZSA-N. The full InChI is InChI=1S/C22H24ClFN4O3S/c1-27(15-17-10-9-16(14-19(17)24)22-25-11-12-26-22)21(29)8-5-13-28(2)32(30,31)20-7-4-3-6-18(20)23/h3-10,14H,11-13,15H2,1-2H3,(H,25,26)/b8-5+.
What are the key properties of (E)-4-[(2-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide?
(E)-4-[(2-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide has a molecular weight of 478.98 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-chlorophenyl)sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenyl]methyl]-N-methylbut-2-enamide is sourced from PubChem (CID 68882638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).