4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine

C16H21N3O3S2 — CID 7506967

IUPAC4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
SMILESC=CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC
InChIInChI=1S/C16H21N3O3S2/c1-3-11-23-16-17-14-12-13(5-6-15(14)19(16)4-2)24(20,21)18-7-9-22-10-8-18/h3,5-6,12H,1,4,7-11H2,2H3
InChIKeyZOKBADFYJVDBTD-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.36
Rot. Bonds6

About 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine

4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine (PubChem CID 7506967) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
PubChem CID7506967
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
SMILESC=CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC
InChIInChI=1S/C16H21N3O3S2/c1-3-11-23-16-17-14-12-13(5-6-15(14)19(16)4-2)24(20,21)18-7-9-22-10-8-18/h3,5-6,12H,1,4,7-11H2,2H3
InChIKeyZOKBADFYJVDBTD-UHFFFAOYSA-N
XLogP2.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16592981
4-[1-ethyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 4804872

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine?
The IUPAC name of 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine (CID 7506967) is 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine.
What is the SMILES notation for 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine?
The canonical SMILES for 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine is C=CCSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC.
What is the InChIKey of 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine?
The InChIKey is ZOKBADFYJVDBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-3-11-23-16-17-14-12-13(5-6-15(14)19(16)4-2)24(20,21)18-7-9-22-10-8-18/h3,5-6,12H,1,4,7-11H2,2H3.
What are the key properties of 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine?
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine has a molecular weight of 367.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine is sourced from PubChem (CID 7506967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).