4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide

C36H36F4N4O3S — CID 18437903

IUPAC4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C36H36F4N4O3S/c1-2-3-21-44-32(33(28-12-6-4-7-13-28)42-34(44)29-14-8-5-9-15-29)25-43(23-26-17-19-31(20-18-26)48(41,45)46)24-27-11-10-16-30(22-27)47-36(39,40)35(37)38/h4-20,22,35H,2-3,21,23-25H2,1H3,(H2,41,45,46)
InChIKeyXOGROKBSZQSWIY-UHFFFAOYSA-N
MW680.77 g/mol
LogP8.10
Rot. Bonds15

About 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide

4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide (PubChem CID 18437903) has the molecular formula C36H36F4N4O3S and a molecular weight of 680.77 g/mol. Its IUPAC name is 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide
PubChem CID18437903
Molecular FormulaC36H36F4N4O3S
Molecular Weight680.77 g/mol
Exact Mass680.24
IUPAC Name4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C36H36F4N4O3S/c1-2-3-21-44-32(33(28-12-6-4-7-13-28)42-34(44)29-14-8-5-9-15-29)25-43(23-26-17-19-31(20-18-26)48(41,45)46)24-27-11-10-16-30(22-27)47-36(39,40)35(37)38/h4-20,22,35H,2-3,21,23-25H2,1H3,(H2,41,45,46)
InChIKeyXOGROKBSZQSWIY-UHFFFAOYSA-N
XLogP8.10
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide (CID 18437903) is 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide?
The InChIKey is XOGROKBSZQSWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4N4O3S/c1-2-3-21-44-32(33(28-12-6-4-7-13-28)42-34(44)29-14-8-5-9-15-29)25-43(23-26-17-19-31(20-18-26)48(41,45)46)24-27-11-10-16-30(22-27)47-36(39,40)35(37)38/h4-20,22,35H,2-3,21,23-25H2,1H3,(H2,41,45,46).
What are the key properties of 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide?
4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide has a molecular weight of 680.77 g/mol, XLogP of 8.10, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 18437903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).