(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide

C34H36ClN3O4S — CID 22058655

IUPAC(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide
SMILESCCCCCOc1ccc(Cn2c(/C=C(\Cc3ccccc3)C(=O)NS(=O)(=O)/C=C/c3ccccc3)cnc2C)c(Cl)c1
InChIInChI=1S/C34H36ClN3O4S/c1-3-4-11-19-42-32-17-16-29(33(35)23-32)25-38-26(2)36-24-31(38)22-30(21-28-14-9-6-10-15-28)34(39)37-43(40,41)20-18-27-12-7-5-8-13-27/h5-10,12-18,20,22-24H,3-4,11,19,21,25H2,1-2H3,(H,37,39)/b20-18+,30-22+
InChIKeyYCPWMPUPMIDDIV-IUXVHVDYSA-N
MW618.20 g/mol
LogP7.21
Rot. Bonds14

About (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide

(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide (PubChem CID 22058655) has the molecular formula C34H36ClN3O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide
PubChem CID22058655
Molecular FormulaC34H36ClN3O4S
Molecular Weight618.20 g/mol
Exact Mass617.21
IUPAC Name(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide
SMILESCCCCCOc1ccc(Cn2c(/C=C(\Cc3ccccc3)C(=O)NS(=O)(=O)/C=C/c3ccccc3)cnc2C)c(Cl)c1
InChIInChI=1S/C34H36ClN3O4S/c1-3-4-11-19-42-32-17-16-29(33(35)23-32)25-38-26(2)36-24-31(38)22-30(21-28-14-9-6-10-15-28)34(39)37-43(40,41)20-18-27-12-7-5-8-13-27/h5-10,12-18,20,22-24H,3-4,11,19,21,25H2,1-2H3,(H,37,39)/b20-18+,30-22+
InChIKeyYCPWMPUPMIDDIV-IUXVHVDYSA-N
XLogP7.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 21198600
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
CID 91327949
ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
CID 148546275
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 22485077
1-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2,5-dimethylimidazole
CID 57138416
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388248
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 68506287
2-(2-chloro-4-tetradecoxyphenyl)-N-(1-pyridin-1-ium-1-ylpropyl)acetamide
CID 67822454
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide?
The IUPAC name of (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide (CID 22058655) is (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide.
What is the SMILES notation for (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide?
The canonical SMILES for (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide is CCCCCOc1ccc(Cn2c(/C=C(\Cc3ccccc3)C(=O)NS(=O)(=O)/C=C/c3ccccc3)cnc2C)c(Cl)c1.
What is the InChIKey of (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide?
The InChIKey is YCPWMPUPMIDDIV-IUXVHVDYSA-N. The full InChI is InChI=1S/C34H36ClN3O4S/c1-3-4-11-19-42-32-17-16-29(33(35)23-32)25-38-26(2)36-24-31(38)22-30(21-28-14-9-6-10-15-28)34(39)37-43(40,41)20-18-27-12-7-5-8-13-27/h5-10,12-18,20,22-24H,3-4,11,19,21,25H2,1-2H3,(H,37,39)/b20-18+,30-22+.
What are the key properties of (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide?
(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide has a molecular weight of 618.20 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide is sourced from PubChem (CID 22058655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).