4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine

C21H22F3N3O3S2 — CID 46096144

IUPAC4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESCCCn1c(SCc2cc(F)c(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H22F3N3O3S2/c1-2-5-27-20-4-3-15(32(28,29)26-6-8-30-9-7-26)11-19(20)25-21(27)31-13-14-10-17(23)18(24)12-16(14)22/h3-4,10-12H,2,5-9,13H2,1H3
InChIKeyXYOAHIWWBLEZIL-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.18
Rot. Bonds7

About 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine

4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 46096144) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
PubChem CID46096144
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC Name4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESCCCn1c(SCc2cc(F)c(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H22F3N3O3S2/c1-2-5-27-20-4-3-15(32(28,29)26-6-8-30-9-7-26)11-19(20)25-21(27)31-13-14-10-17(23)18(24)12-16(14)22/h3-4,10-12H,2,5-9,13H2,1H3
InChIKeyXYOAHIWWBLEZIL-UHFFFAOYSA-N
XLogP4.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096125
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096364
3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 46096075
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096128
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
CID 46096215
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
4-[3-[5-morpholin-4-ylsulfonyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096256
4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187

Frequently Asked Questions

What is the IUPAC name of 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine (CID 46096144) is 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine is CCCn1c(SCc2cc(F)c(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is XYOAHIWWBLEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-2-5-27-20-4-3-15(32(28,29)26-6-8-30-9-7-26)11-19(20)25-21(27)31-13-14-10-17(23)18(24)12-16(14)22/h3-4,10-12H,2,5-9,13H2,1H3.
What are the key properties of 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 485.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 46096144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).