methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate

C16H19N3O6S2 — CID 2377955

IUPACmethyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1
InChIInChI=1S/C16H19N3O6S2/c1-24-15(21)8-11(20)10-26-16-17-13-3-2-12(9-14(13)18-16)27(22,23)19-4-6-25-7-5-19/h2-3,9H,4-8,10H2,1H3,(H,17,18)
InChIKeyLHMMISJJJGZUME-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.81
Rot. Bonds7

About methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate

methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 2377955) has the molecular formula C16H19N3O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID2377955
Molecular FormulaC16H19N3O6S2
Molecular Weight413.48 g/mol
Exact Mass413.07
IUPAC Namemethyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1
InChIInChI=1S/C16H19N3O6S2/c1-24-15(21)8-11(20)10-26-16-17-13-3-2-12(9-14(13)18-16)27(22,23)19-4-6-25-7-5-19/h2-3,9H,4-8,10H2,1H3,(H,17,18)
InChIKeyLHMMISJJJGZUME-UHFFFAOYSA-N
XLogP0.81
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4964722
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853367
4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]morpholine;molecular hydrogen
CID 142983845
3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
CID 2117488
methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
CID 103597300
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4878906
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
CID 118538510
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
4-[[2-[(2-ethylphenoxy)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
CID 2380869
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508425
N-(4-morpholin-4-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135492738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate (CID 2377955) is methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1.
What is the InChIKey of methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is LHMMISJJJGZUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S2/c1-24-15(21)8-11(20)10-26-16-17-13-3-2-12(9-14(13)18-16)27(22,23)19-4-6-25-7-5-19/h2-3,9H,4-8,10H2,1H3,(H,17,18).
What are the key properties of methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate?
methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 413.48 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2377955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).