2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide

C47H45ClN6O8S — CID 91243338

IUPAC2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide
SMILESCCOc1c(O)n(C(C(=O)Nc2cc(S(=O)(=O)NC)ccc2Oc2ccccc2C2CCCCC2)c2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C47H45ClN6O8S/c1-3-61-46-45(57)54(47(58)52(46)29-30-15-7-4-8-16-30)41(42-50-37-25-23-32(48)27-36(37)44(56)53(42)33-19-11-6-12-20-33)43(55)51-38-28-34(63(59,60)49-2)24-26-40(38)62-39-22-14-13-21-35(39)31-17-9-5-10-18-31/h4,6-8,11-16,19-28,31,41,49,57H,3,5,9-10,17-18,29H2,1-2H3,(H,51,55)
InChIKeyLQBWQRJWVMPUHT-UHFFFAOYSA-N
MW889.43 g/mol
LogP8.13
Rot. Bonds14

About 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide

2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide (PubChem CID 91243338) has the molecular formula C47H45ClN6O8S and a molecular weight of 889.43 g/mol. Its IUPAC name is 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide
PubChem CID91243338
Molecular FormulaC47H45ClN6O8S
Molecular Weight889.43 g/mol
Exact Mass888.27
IUPAC Name2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide
SMILESCCOc1c(O)n(C(C(=O)Nc2cc(S(=O)(=O)NC)ccc2Oc2ccccc2C2CCCCC2)c2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C47H45ClN6O8S/c1-3-61-46-45(57)54(47(58)52(46)29-30-15-7-4-8-16-30)41(42-50-37-25-23-32(48)27-36(37)44(56)53(42)33-19-11-6-12-20-33)43(55)51-38-28-34(63(59,60)49-2)24-26-40(38)62-39-22-14-13-21-35(39)31-17-9-5-10-18-31/h4,6-8,11-16,19-28,31,41,49,57H,3,5,9-10,17-18,29H2,1-2H3,(H,51,55)
InChIKeyLQBWQRJWVMPUHT-UHFFFAOYSA-N
XLogP8.13
TPSA175.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.43
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide with MolForge

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Related Compounds

2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 90941931
ethyl 2-[2-[2-[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]anilino]-1-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-4-oxoquinazolin-3-yl]acetate
CID 71213695
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5134530
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863261
1-benzyl-3-(2-bromophenyl)-1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42657422
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 43891057
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclohexyl-3-phenylpropanamide
CID 30166090
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cyclooctyl-3-phenylpropanamide
CID 30166427
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 30166098
N-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-phenylmethoxy-N-propylacetamide
CID 42714065
ethyl 4-[[benzyl-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]carbamoyl]amino]benzoate
CID 42714137

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide (CID 91243338) is 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide is CCOc1c(O)n(C(C(=O)Nc2cc(S(=O)(=O)NC)ccc2Oc2ccccc2C2CCCCC2)c2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide?
The InChIKey is LQBWQRJWVMPUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45ClN6O8S/c1-3-61-46-45(57)54(47(58)52(46)29-30-15-7-4-8-16-30)41(42-50-37-25-23-32(48)27-36(37)44(56)53(42)33-19-11-6-12-20-33)43(55)51-38-28-34(63(59,60)49-2)24-26-40(38)62-39-22-14-13-21-35(39)31-17-9-5-10-18-31/h4,6-8,11-16,19-28,31,41,49,57H,3,5,9-10,17-18,29H2,1-2H3,(H,51,55).
What are the key properties of 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide?
2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide has a molecular weight of 889.43 g/mol, XLogP of 8.13, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-2-(6-chloro-4-oxo-3-phenylquinazolin-2-yl)-N-[2-(2-cyclohexylphenoxy)-5-(methylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 91243338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).