1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole

C23H23F4N3O3S2 — CID 98394189

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1F)n2C[C@H]1CCCO1)N1CCCC1
InChIInChI=1S/C23H23F4N3O3S2/c24-17-10-14(20(25)22(27)21(17)26)13-34-23-28-18-11-16(35(31,32)29-7-1-2-8-29)5-6-19(18)30(23)12-15-4-3-9-33-15/h5-6,10-11,15H,1-4,7-9,12-13H2/t15-/m1/s1
InChIKeyUQEVJSGUYPSDGB-OAHLLOKOSA-N
MW529.58 g/mol
LogP4.85
Rot. Bonds7

About 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole

1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 98394189) has the molecular formula C23H23F4N3O3S2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
PubChem CID98394189
Molecular FormulaC23H23F4N3O3S2
Molecular Weight529.58 g/mol
Exact Mass529.11
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1F)n2C[C@H]1CCCO1)N1CCCC1
InChIInChI=1S/C23H23F4N3O3S2/c24-17-10-14(20(25)22(27)21(17)26)13-34-23-28-18-11-16(35(31,32)29-7-1-2-8-29)5-6-19(18)30(23)12-15-4-3-9-33-15/h5-6,10-11,15H,1-4,7-9,12-13H2/t15-/m1/s1
InChIKeyUQEVJSGUYPSDGB-OAHLLOKOSA-N
XLogP4.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 98394549
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98341500
2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424410

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole (CID 98394189) is 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole is O=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1F)n2C[C@H]1CCCO1)N1CCCC1.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
The InChIKey is UQEVJSGUYPSDGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F4N3O3S2/c24-17-10-14(20(25)22(27)21(17)26)13-34-23-28-18-11-16(35(31,32)29-7-1-2-8-29)5-6-19(18)30(23)12-15-4-3-9-33-15/h5-6,10-11,15H,1-4,7-9,12-13H2/t15-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 529.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 98394189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).