4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine

C27H24F3N3O3S — CID 53318712

IUPAC4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C27H24F3N3O3S/c28-27(29,30)23-9-5-7-21(17-23)25-19-33(37(34,35)24-10-2-1-3-11-24)26(31-25)22-8-4-6-20(16-22)18-32-12-14-36-15-13-32/h1-11,16-17,19H,12-15,18H2
InChIKeyVGDMTLADDKVPNB-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.31
Rot. Bonds6

About 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine

4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine (PubChem CID 53318712) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine
PubChem CID53318712
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C27H24F3N3O3S/c28-27(29,30)23-9-5-7-21(17-23)25-19-33(37(34,35)24-10-2-1-3-11-24)26(31-25)22-8-4-6-20(16-22)18-32-12-14-36-15-13-32/h1-11,16-17,19H,12-15,18H2
InChIKeyVGDMTLADDKVPNB-UHFFFAOYSA-N
XLogP5.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine (CID 53318712) is 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1.
What is the InChIKey of 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine?
The InChIKey is VGDMTLADDKVPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c28-27(29,30)23-9-5-7-21(17-23)25-19-33(37(34,35)24-10-2-1-3-11-24)26(31-25)22-8-4-6-20(16-22)18-32-12-14-36-15-13-32/h1-11,16-17,19H,12-15,18H2.
What are the key properties of 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine?
4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine has a molecular weight of 527.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(benzenesulfonyl)-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 53318712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).