methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate

C22H25N3O5S2 — CID 40606737

IUPACmethyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H25N3O5S2/c1-3-25-20-9-8-18(32(27,28)24-10-12-30-13-11-24)14-19(20)23-22(25)31-15-16-4-6-17(7-5-16)21(26)29-2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyORRJCFYEDAIVON-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.16
Rot. Bonds7

About methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 40606737) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
PubChem CID40606737
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Namemethyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H25N3O5S2/c1-3-25-20-9-8-18(32(27,28)24-10-12-30-13-11-24)14-19(20)23-22(25)31-15-16-4-6-17(7-5-16)21(26)29-2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyORRJCFYEDAIVON-UHFFFAOYSA-N
XLogP3.16
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 92818789
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-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
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
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16592981
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate (CID 40606737) is methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is ORRJCFYEDAIVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-3-25-20-9-8-18(32(27,28)24-10-12-30-13-11-24)14-19(20)23-22(25)31-15-16-4-6-17(7-5-16)21(26)29-2/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 475.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 40606737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).