4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine

C25H30ClFN4O4S2 — CID 46096215

IUPAC4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2CCCN1CCOCC1)N1CCOCC1
InChIInChI=1S/C25H30ClFN4O4S2/c26-21-3-1-4-22(27)20(21)18-36-25-28-23-17-19(37(32,33)30-11-15-35-16-12-30)5-6-24(23)31(25)8-2-7-29-9-13-34-14-10-29/h1,3-6,17H,2,7-16,18H2
InChIKeyHPDLFCBMUGSBAO-UHFFFAOYSA-N
MW569.12 g/mol
LogP3.86
Rot. Bonds9

About 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine

4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine (PubChem CID 46096215) has the molecular formula C25H30ClFN4O4S2 and a molecular weight of 569.12 g/mol. Its IUPAC name is 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
PubChem CID46096215
Molecular FormulaC25H30ClFN4O4S2
Molecular Weight569.12 g/mol
Exact Mass568.14
IUPAC Name4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2CCCN1CCOCC1)N1CCOCC1
InChIInChI=1S/C25H30ClFN4O4S2/c26-21-3-1-4-22(27)20(21)18-36-25-28-23-17-19(37(32,33)30-11-15-35-16-12-30)5-6-24(23)31(25)8-2-7-29-9-13-34-14-10-29/h1,3-6,17H,2,7-16,18H2
InChIKeyHPDLFCBMUGSBAO-UHFFFAOYSA-N
XLogP3.86
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.12
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine with MolForge

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Related Compounds

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-[3-[5-morpholin-4-ylsulfonyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096256
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
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
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096196
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096364
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 46096075

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine (CID 46096215) is 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine is O=S(=O)(c1ccc2c(c1)nc(SCc1c(F)cccc1Cl)n2CCCN1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine?
The InChIKey is HPDLFCBMUGSBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O4S2/c26-21-3-1-4-22(27)20(21)18-36-25-28-23-17-19(37(32,33)30-11-15-35-16-12-30)5-6-24(23)31(25)8-2-7-29-9-13-34-14-10-29/h1,3-6,17H,2,7-16,18H2.
What are the key properties of 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine?
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine has a molecular weight of 569.12 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine is sourced from PubChem (CID 46096215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).