ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate

C33H44ClN3O7S — CID 54141198

IUPACethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)OCC)n2c(O)cn(Cc3ccccc3)c2=O)c(Cl)c1
InChIInChI=1S/C33H44ClN3O7S/c1-3-5-6-7-8-9-10-11-12-16-21-45(42,43)26-19-20-28(27(34)22-26)35-31(39)30(32(40)44-4-2)37-29(38)24-36(33(37)41)23-25-17-14-13-15-18-25/h13-15,17-20,22,24,30,38H,3-12,16,21,23H2,1-2H3,(H,35,39)
InChIKeyOBFNMFMOASSACB-UHFFFAOYSA-N
MW662.25 g/mol
LogP6.49
Rot. Bonds19

About ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate

ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate (PubChem CID 54141198) has the molecular formula C33H44ClN3O7S and a molecular weight of 662.25 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
PubChem CID54141198
Molecular FormulaC33H44ClN3O7S
Molecular Weight662.25 g/mol
Exact Mass661.26
IUPAC Nameethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)OCC)n2c(O)cn(Cc3ccccc3)c2=O)c(Cl)c1
InChIInChI=1S/C33H44ClN3O7S/c1-3-5-6-7-8-9-10-11-12-16-21-45(42,43)26-19-20-28(27(34)22-26)35-31(39)30(32(40)44-4-2)37-29(38)24-36(33(37)41)23-25-17-14-13-15-18-25/h13-15,17-20,22,24,30,38H,3-12,16,21,23H2,1-2H3,(H,35,39)
InChIKeyOBFNMFMOASSACB-UHFFFAOYSA-N
XLogP6.49
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.25
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide
CID 20820859
N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide
CID 20821002
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide
CID 91522705
N-(4-amino-2-chlorophenyl)-2-pentylsulfonylpropanamide
CID 107751449
2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 90941931
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
N-(2-chloro-4-sulfamoylphenyl)-2-ethylhexanamide
CID 43246745
5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one
CID 54448211
2-amino-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 43122671
1-benzyl-4-hydroxy-3-methylimidazol-2-one
CID 54295474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate (CID 54141198) is ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)OCC)n2c(O)cn(Cc3ccccc3)c2=O)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
The InChIKey is OBFNMFMOASSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O7S/c1-3-5-6-7-8-9-10-11-12-16-21-45(42,43)26-19-20-28(27(34)22-26)35-31(39)30(32(40)44-4-2)37-29(38)24-36(33(37)41)23-25-17-14-13-15-18-25/h13-15,17-20,22,24,30,38H,3-12,16,21,23H2,1-2H3,(H,35,39).
What are the key properties of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate has a molecular weight of 662.25 g/mol, XLogP of 6.49, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate is sourced from PubChem (CID 54141198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).