2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone

C24H29N3O4S2 — CID 5122309

IUPAC2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(C)c(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H29N3O4S2/c1-5-27-22-7-6-19(33(29,30)26-8-10-31-11-9-26)14-21(22)25-24(27)32-15-23(28)20-13-17(3)16(2)12-18(20)4/h6-7,12-14H,5,8-11,15H2,1-4H3
InChIKeyWAAKVHVVZOQKDC-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.98
Rot. Bonds7

About 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone

2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 5122309) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID5122309
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(C)c(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H29N3O4S2/c1-5-27-22-7-6-19(33(29,30)26-8-10-31-11-9-26)14-21(22)25-24(27)32-15-23(28)20-13-17(3)16(2)12-18(20)4/h6-7,12-14H,5,8-11,15H2,1-4H3
InChIKeyWAAKVHVVZOQKDC-UHFFFAOYSA-N
XLogP3.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16592981
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
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-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone (CID 5122309) is 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone is CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is WAAKVHVVZOQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-5-27-22-7-6-19(33(29,30)26-8-10-31-11-9-26)14-21(22)25-24(27)32-15-23(28)20-13-17(3)16(2)12-18(20)4/h6-7,12-14H,5,8-11,15H2,1-4H3.
What are the key properties of 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 487.65 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 5122309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).