[4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate

C36H38N4O4S — CID 69327234

IUPAC[4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1C(Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C36H38N4O4S/c1-3-4-23-40-35(34(29-11-7-5-8-12-29)39-36(40)30-13-9-6-10-14-30)33(24-27-17-21-32(22-18-27)45(37,42)43)38-25-28-15-19-31(20-16-28)44-26(2)41/h5-22,33,38H,3-4,23-25H2,1-2H3,(H2,37,42,43)
InChIKeyNOHMCDNSZKQXHB-UHFFFAOYSA-N
MW622.79 g/mol
LogP6.66
Rot. Bonds13

About [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate

[4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate (PubChem CID 69327234) has the molecular formula C36H38N4O4S and a molecular weight of 622.79 g/mol. Its IUPAC name is [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate
PubChem CID69327234
Molecular FormulaC36H38N4O4S
Molecular Weight622.79 g/mol
Exact Mass622.26
IUPAC Name[4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1C(Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C36H38N4O4S/c1-3-4-23-40-35(34(29-11-7-5-8-12-29)39-36(40)30-13-9-6-10-14-30)33(24-27-17-21-32(22-18-27)45(37,42)43)38-25-28-15-19-31(20-16-28)44-26(2)41/h5-22,33,38H,3-4,23-25H2,1-2H3,(H2,37,42,43)
InChIKeyNOHMCDNSZKQXHB-UHFFFAOYSA-N
XLogP6.66
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Tri-substituted imidazole, 2
CID 24825343
N-{2-[5-(3-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825347
N-{3-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]propyl}-4-pentylbenzene-1-sulfonamide
CID 24825361
N-{2-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl}-4-methylbenzene-1-sulfonamide
CID 24825363
N-{2-[2-tert-butyl-5-(4-methoxyphenyl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825355
N-{2-[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825348
N-{2-[5-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825349
N-{2-[2-cyclopropyl-5-(4-methoxyphenyl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825354
N-{2-[5-(4-methoxyphenyl)-2-methyl-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825353
4-(4,5-Diphenyl-1-tosyl-1h-imidazol-2-yl)-6-methoxy-2h-chromen-2-one
CID 132279924
4-[[(3-Butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide
CID 18437903
4-[[(3-Butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide
CID 18437904

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate?
The IUPAC name of [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate (CID 69327234) is [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate?
The canonical SMILES for [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1C(Cc1ccc(S(N)(=O)=O)cc1)NCc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate?
The InChIKey is NOHMCDNSZKQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4S/c1-3-4-23-40-35(34(29-11-7-5-8-12-29)39-36(40)30-13-9-6-10-14-30)33(24-27-17-21-32(22-18-27)45(37,42)43)38-25-28-15-19-31(20-16-28)44-26(2)41/h5-22,33,38H,3-4,23-25H2,1-2H3,(H2,37,42,43).
What are the key properties of [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate?
[4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate has a molecular weight of 622.79 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-(3-butyl-2,5-diphenylimidazol-4-yl)-2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 69327234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).