4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine

C23H25F2N3O4S2 — CID 46096187

IUPAC4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cccc(F)c1F)n2CC1CCCO1)N1CCOCC1
InChIInChI=1S/C23H25F2N3O4S2/c24-19-5-1-3-16(22(19)25)15-33-23-26-20-13-18(34(29,30)27-8-11-31-12-9-27)6-7-21(20)28(23)14-17-4-2-10-32-17/h1,3,5-7,13,17H,2,4,8-12,14-15H2
InChIKeyVPQWRXYRQVHZEA-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.81
Rot. Bonds7

About 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine

4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 46096187) has the molecular formula C23H25F2N3O4S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
PubChem CID46096187
Molecular FormulaC23H25F2N3O4S2
Molecular Weight509.60 g/mol
Exact Mass509.13
IUPAC Name4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cccc(F)c1F)n2CC1CCCO1)N1CCOCC1
InChIInChI=1S/C23H25F2N3O4S2/c24-19-5-1-3-16(22(19)25)15-33-23-26-20-13-18(34(29,30)27-8-11-31-12-9-27)6-7-21(20)28(23)14-17-4-2-10-32-17/h1,3,5-7,13,17H,2,4,8-12,14-15H2
InChIKeyVPQWRXYRQVHZEA-UHFFFAOYSA-N
XLogP3.81
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096208
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
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
2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424410
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096137

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine (CID 46096187) is 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine is O=S(=O)(c1ccc2c(c1)nc(SCc1cccc(F)c1F)n2CC1CCCO1)N1CCOCC1.
What is the InChIKey of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is VPQWRXYRQVHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S2/c24-19-5-1-3-16(22(19)25)15-33-23-26-20-13-18(34(29,30)27-8-11-31-12-9-27)6-7-21(20)28(23)14-17-4-2-10-32-17/h1,3,5-7,13,17H,2,4,8-12,14-15H2.
What are the key properties of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 509.60 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 46096187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).