4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine

C24H29F2N3O5S2 — CID 46096431

IUPAC4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCCOCCCn1c(SCc2ccccc2OC(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H29F2N3O5S2/c1-2-32-13-5-10-29-21-9-8-19(36(30,31)28-11-14-33-15-12-28)16-20(21)27-24(29)35-17-18-6-3-4-7-22(18)34-23(25)26/h3-4,6-9,16,23H,2,5,10-15,17H2,1H3
InChIKeyXNCDAUKNVOJKEB-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.38
Rot. Bonds12

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

4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 46096431) has the molecular formula C24H29F2N3O5S2 and a molecular weight of 541.64 g/mol. Its IUPAC name is 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
PubChem CID46096431
Molecular FormulaC24H29F2N3O5S2
Molecular Weight541.64 g/mol
Exact Mass541.15
IUPAC Name4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCCOCCCn1c(SCc2ccccc2OC(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H29F2N3O5S2/c1-2-32-13-5-10-29-21-9-8-19(36(30,31)28-11-14-33-15-12-28)16-20(21)27-24(29)35-17-18-6-3-4-7-22(18)34-23(25)26/h3-4,6-9,16,23H,2,5,10-15,17H2,1H3
InChIKeyXNCDAUKNVOJKEB-UHFFFAOYSA-N
XLogP4.38
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398
2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097805
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
4-[3-[5-morpholin-4-ylsulfonyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096256
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
2-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773436
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096125
2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097800

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine (CID 46096431) is 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine is CCOCCCn1c(SCc2ccccc2OC(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is XNCDAUKNVOJKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O5S2/c1-2-32-13-5-10-29-21-9-8-19(36(30,31)28-11-14-33-15-12-28)16-20(21)27-24(29)35-17-18-6-3-4-7-22(18)34-23(25)26/h3-4,6-9,16,23H,2,5,10-15,17H2,1H3.
What are the key properties of 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine?
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 541.64 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 46096431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).