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

C23H27F2N3O4S2 — CID 46096398

IUPAC4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCCOCCCn1c(SCc2cc(F)cc(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H27F2N3O4S2/c1-2-31-9-3-6-28-22-5-4-20(34(29,30)27-7-10-32-11-8-27)15-21(22)26-23(28)33-16-17-12-18(24)14-19(25)13-17/h4-5,12-15H,2-3,6-11,16H2,1H3
InChIKeyXPACASOSGCKJDE-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.05
Rot. Bonds10

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

4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 46096398) has the molecular formula C23H27F2N3O4S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
PubChem CID46096398
Molecular FormulaC23H27F2N3O4S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC Name4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCCOCCCn1c(SCc2cc(F)cc(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H27F2N3O4S2/c1-2-31-9-3-6-28-22-5-4-20(34(29,30)27-7-10-32-11-8-27)15-21(22)26-23(28)33-16-17-12-18(24)14-19(25)13-17/h4-5,12-15H,2-3,6-11,16H2,1H3
InChIKeyXPACASOSGCKJDE-UHFFFAOYSA-N
XLogP4.05
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096364
2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097805
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98394488
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096128
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096125
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773397
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46098073
2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097800
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096457
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine (CID 46096398) is 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine is CCOCCCn1c(SCc2cc(F)cc(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is XPACASOSGCKJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S2/c1-2-31-9-3-6-28-22-5-4-20(34(29,30)27-7-10-32-11-8-27)15-21(22)26-23(28)33-16-17-12-18(24)14-19(25)13-17/h4-5,12-15H,2-3,6-11,16H2,1H3.
What are the key properties of 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 511.62 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 46096398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).