4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine

C25H29F3N4O4S2 — CID 46096125

IUPAC4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2CCCN1CCOCC1)N1CCOCC1
InChIInChI=1S/C25H29F3N4O4S2/c26-20-16-22(28)21(27)14-18(20)17-37-25-29-23-15-19(38(33,34)31-8-12-36-13-9-31)2-3-24(23)32(25)5-1-4-30-6-10-35-11-7-30/h2-3,14-16H,1,4-13,17H2
InChIKeyHJRQKYXGSAYNDO-UHFFFAOYSA-N
MW570.66 g/mol
LogP3.49
Rot. Bonds9

About 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine

4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine (PubChem CID 46096125) has the molecular formula C25H29F3N4O4S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
PubChem CID46096125
Molecular FormulaC25H29F3N4O4S2
Molecular Weight570.66 g/mol
Exact Mass570.16
IUPAC Name4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2CCCN1CCOCC1)N1CCOCC1
InChIInChI=1S/C25H29F3N4O4S2/c26-20-16-22(28)21(27)14-18(20)17-37-25-29-23-15-19(38(33,34)31-8-12-36-13-9-31)2-3-24(23)32(25)5-1-4-30-6-10-35-11-7-30/h2-3,14-16H,1,4-13,17H2
InChIKeyHJRQKYXGSAYNDO-UHFFFAOYSA-N
XLogP3.49
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096128
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
CID 46096215
4-[3-[5-morpholin-4-ylsulfonyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096256
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
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine (CID 46096125) is 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine is O=S(=O)(c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2CCCN1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine?
The InChIKey is HJRQKYXGSAYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S2/c26-20-16-22(28)21(27)14-18(20)17-37-25-29-23-15-19(38(33,34)31-8-12-36-13-9-31)2-3-24(23)32(25)5-1-4-30-6-10-35-11-7-30/h2-3,14-16H,1,4-13,17H2.
What are the key properties of 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine?
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine has a molecular weight of 570.66 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine is sourced from PubChem (CID 46096125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).