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

C23H26F3N3O4S2 — CID 46096364

IUPAC4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESCCOCCCn1c(SCc2ccc(F)c(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H26F3N3O4S2/c1-2-32-11-3-8-29-20-7-5-17(35(30,31)28-9-12-33-13-10-28)14-19(20)27-23(29)34-15-16-4-6-18(24)22(26)21(16)25/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyKTPUMPAQTPOMTO-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.19
Rot. Bonds10

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

4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 46096364) has the molecular formula C23H26F3N3O4S2 and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
PubChem CID46096364
Molecular FormulaC23H26F3N3O4S2
Molecular Weight529.61 g/mol
Exact Mass529.13
IUPAC Name4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESCCOCCCn1c(SCc2ccc(F)c(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H26F3N3O4S2/c1-2-32-11-3-8-29-20-7-5-17(35(30,31)28-9-12-33-13-10-28)14-19(20)27-23(29)34-15-16-4-6-18(24)22(26)21(16)25/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyKTPUMPAQTPOMTO-UHFFFAOYSA-N
XLogP4.19
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097805
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46098070
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096125
1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454
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-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
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-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine (CID 46096364) is 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine is CCOCCCn1c(SCc2ccc(F)c(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is KTPUMPAQTPOMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S2/c1-2-32-11-3-8-29-20-7-5-17(35(30,31)28-9-12-33-13-10-28)14-19(20)27-23(29)34-15-16-4-6-18(24)22(26)21(16)25/h4-7,14H,2-3,8-13,15H2,1H3.
What are the key properties of 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine?
4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 529.61 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 46096364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).