2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid

C38H31Cl2N3O5S — CID 67117891

IUPAC2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(N)c3S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C38H31Cl2N3O5S/c1-2-43-22-33(30-17-14-28(39)21-32(30)40)42-35(43)20-24-8-10-26(11-9-24)27-12-15-29(16-13-27)48-34-19-18-31(38(44)45)36(41)37(34)49(46,47)23-25-6-4-3-5-7-25/h3-19,21-22H,2,20,23,41H2,1H3,(H,44,45)
InChIKeyCPGPMUGJYWNTAG-UHFFFAOYSA-N
MW712.66 g/mol
LogP9.18
Rot. Bonds11

About 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid

2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid (PubChem CID 67117891) has the molecular formula C38H31Cl2N3O5S and a molecular weight of 712.66 g/mol. Its IUPAC name is 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid
PubChem CID67117891
Molecular FormulaC38H31Cl2N3O5S
Molecular Weight712.66 g/mol
Exact Mass711.14
IUPAC Name2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(N)c3S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C38H31Cl2N3O5S/c1-2-43-22-33(30-17-14-28(39)21-32(30)40)42-35(43)20-24-8-10-26(11-9-24)27-12-15-29(16-13-27)48-34-19-18-31(38(44)45)36(41)37(34)49(46,47)23-25-6-4-3-5-7-25/h3-19,21-22H,2,20,23,41H2,1H3,(H,44,45)
InChIKeyCPGPMUGJYWNTAG-UHFFFAOYSA-N
XLogP9.18
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.66
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid
CID 67118145
5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 11787300
3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
CID 11319963
2-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(4-fluorophenyl)acetic acid
CID 58231248
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid
CID 58231150
4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 141121313
1-benzyl-4-(2,4-dichlorophenyl)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
CID 141094182
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 58231185
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 143094792
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 58212033
5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 67049006
5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]furan-2-carboxylic acid
CID 67049098

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid?
The IUPAC name of 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid (CID 67117891) is 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid?
The canonical SMILES for 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(N)c3S(=O)(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid?
The InChIKey is CPGPMUGJYWNTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl2N3O5S/c1-2-43-22-33(30-17-14-28(39)21-32(30)40)42-35(43)20-24-8-10-26(11-9-24)27-12-15-29(16-13-27)48-34-19-18-31(38(44)45)36(41)37(34)49(46,47)23-25-6-4-3-5-7-25/h3-19,21-22H,2,20,23,41H2,1H3,(H,44,45).
What are the key properties of 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid?
2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid has a molecular weight of 712.66 g/mol, XLogP of 9.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 67117891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).