4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine

C23H25F2N3O4S2 — CID 92818804

IUPAC4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1F)n2C[C@@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C23H25F2N3O4S2/c24-19-4-1-5-20(25)18(19)15-33-23-26-21-13-17(34(29,30)27-8-11-31-12-9-27)6-7-22(21)28(23)14-16-3-2-10-32-16/h1,4-7,13,16H,2-3,8-12,14-15H2/t16-/m0/s1
InChIKeySSKCRBFEEMMNLD-INIZCTEOSA-N
MW509.60 g/mol
LogP3.81
Rot. Bonds7

About 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine

4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 92818804) has the molecular formula C23H25F2N3O4S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
PubChem CID92818804
Molecular FormulaC23H25F2N3O4S2
Molecular Weight509.60 g/mol
Exact Mass509.13
IUPAC Name4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1F)n2C[C@@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C23H25F2N3O4S2/c24-19-4-1-5-20(25)18(19)15-33-23-26-21-13-17(34(29,30)27-8-11-31-12-9-27)6-7-22(21)28(23)14-16-3-2-10-32-16/h1,4-7,13,16H,2-3,8-12,14-15H2/t16-/m0/s1
InChIKeySSKCRBFEEMMNLD-INIZCTEOSA-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

Analyze 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096137
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
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096087
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
N-[2-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92769036
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-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine (CID 92818804) is 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine is O=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1F)n2C[C@@H]1CCCO1)N1CCOCC1.
What is the InChIKey of 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is SSKCRBFEEMMNLD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25F2N3O4S2/c24-19-4-1-5-20(25)18(19)15-33-23-26-21-13-17(34(29,30)27-8-11-31-12-9-27)6-7-22(21)28(23)14-16-3-2-10-32-16/h1,4-7,13,16H,2-3,8-12,14-15H2/t16-/m0/s1.
What are the key properties of 4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]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-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 92818804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).