4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine

C23H24F3N3O4S2 — CID 98366380

IUPAC4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)ccc(F)c1F)n2C[C@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C23H24F3N3O4S2/c24-18-4-5-19(25)22(26)17(18)14-34-23-27-20-12-16(35(30,31)28-7-10-32-11-8-28)3-6-21(20)29(23)13-15-2-1-9-33-15/h3-6,12,15H,1-2,7-11,13-14H2/t15-/m1/s1
InChIKeyBDKSINXJIXNHIS-OAHLLOKOSA-N
MW527.59 g/mol
LogP3.95
Rot. Bonds7

About 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine

4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 98366380) has the molecular formula C23H24F3N3O4S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
PubChem CID98366380
Molecular FormulaC23H24F3N3O4S2
Molecular Weight527.59 g/mol
Exact Mass527.12
IUPAC Name4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)ccc(F)c1F)n2C[C@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C23H24F3N3O4S2/c24-18-4-5-19(25)22(26)17(18)14-34-23-27-20-12-16(35(30,31)28-7-10-32-11-8-28)3-6-21(20)29(23)13-15-2-1-9-33-15/h3-6,12,15H,1-2,7-11,13-14H2/t15-/m1/s1
InChIKeyBDKSINXJIXNHIS-OAHLLOKOSA-N
XLogP3.95
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369
1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096137
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096087
N-[2-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92769036
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46097828

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine (CID 98366380) is 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine is O=S(=O)(c1ccc2c(c1)nc(SCc1c(F)ccc(F)c1F)n2C[C@H]1CCCO1)N1CCOCC1.
What is the InChIKey of 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is BDKSINXJIXNHIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24F3N3O4S2/c24-18-4-5-19(25)22(26)17(18)14-34-23-27-20-12-16(35(30,31)28-7-10-32-11-8-28)3-6-21(20)29(23)13-15-2-1-9-33-15/h3-6,12,15H,1-2,7-11,13-14H2/t15-/m1/s1.
What are the key properties of 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 527.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 98366380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).