1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

C23H22F5N3O3S2 — CID 98394369

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)c(F)c(F)c(F)c1F)n2C[C@@H]1CCCO1)N1CCCC1
InChIInChI=1S/C23H22F5N3O3S2/c24-18-15(19(25)21(27)22(28)20(18)26)12-35-23-29-16-10-14(36(32,33)30-7-1-2-8-30)5-6-17(16)31(23)11-13-4-3-9-34-13/h5-6,10,13H,1-4,7-9,11-12H2/t13-/m0/s1
InChIKeyBBLANEYPQIFLLI-ZDUSSCGKSA-N
MW547.57 g/mol
LogP4.99
Rot. Bonds7

About 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole

1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (PubChem CID 98394369) has the molecular formula C23H22F5N3O3S2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
PubChem CID98394369
Molecular FormulaC23H22F5N3O3S2
Molecular Weight547.57 g/mol
Exact Mass547.10
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)c(F)c(F)c(F)c1F)n2C[C@@H]1CCCO1)N1CCCC1
InChIInChI=1S/C23H22F5N3O3S2/c24-18-15(19(25)21(27)22(28)20(18)26)12-35-23-29-16-10-14(36(32,33)30-7-1-2-8-30)5-6-17(16)31(23)11-13-4-3-9-34-13/h5-6,10,13H,1-4,7-9,11-12H2/t13-/m0/s1
InChIKeyBBLANEYPQIFLLI-ZDUSSCGKSA-N
XLogP4.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.99
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-(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-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096087
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98341500
2-[(3,5-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424450
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-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole (CID 98394369) is 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is O=S(=O)(c1ccc2c(c1)nc(SCc1c(F)c(F)c(F)c(F)c1F)n2C[C@@H]1CCCO1)N1CCCC1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
The InChIKey is BBLANEYPQIFLLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F5N3O3S2/c24-18-15(19(25)21(27)22(28)20(18)26)12-35-23-29-16-10-14(36(32,33)30-7-1-2-8-30)5-6-17(16)31(23)11-13-4-3-9-34-13/h5-6,10,13H,1-4,7-9,11-12H2/t13-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole?
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole has a molecular weight of 547.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 98394369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).