methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

C29H30ClN3O4S — CID 86745955

IUPACmethyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H30ClN3O4S/c1-3-4-14-26-32-28(30)27(29(34)37-2)33(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)38(35,36)31-19-21-10-6-5-7-11-21/h5-13,15-18,31H,3-4,14,19-20H2,1-2H3
InChIKeyQNJWPBWFIKZZSK-UHFFFAOYSA-N
MW552.10 g/mol
LogP5.86
Rot. Bonds11

About methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (PubChem CID 86745955) has the molecular formula C29H30ClN3O4S and a molecular weight of 552.10 g/mol. Its IUPAC name is methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
PubChem CID86745955
Molecular FormulaC29H30ClN3O4S
Molecular Weight552.10 g/mol
Exact Mass551.16
IUPAC Namemethyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H30ClN3O4S/c1-3-4-14-26-32-28(30)27(29(34)37-2)33(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)38(35,36)31-19-21-10-6-5-7-11-21/h5-13,15-18,31H,3-4,14,19-20H2,1-2H3
InChIKeyQNJWPBWFIKZZSK-UHFFFAOYSA-N
XLogP5.86
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The IUPAC name of methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (CID 86745955) is methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The InChIKey is QNJWPBWFIKZZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4S/c1-3-4-14-26-32-28(30)27(29(34)37-2)33(26)20-22-15-17-23(18-16-22)24-12-8-9-13-25(24)38(35,36)31-19-21-10-6-5-7-11-21/h5-13,15-18,31H,3-4,14,19-20H2,1-2H3.
What are the key properties of methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate has a molecular weight of 552.10 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is sourced from PubChem (CID 86745955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).