methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate

C22H18ClNO6S — CID 147111383

IUPACmethyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cnc(Cl)c(-c3ccc4c(c3)CCO4)c2)cc1O
InChIInChI=1S/C22H18ClNO6S/c1-29-22(26)17-4-2-13(8-19(17)25)12-31(27,28)16-10-18(21(23)24-11-16)14-3-5-20-15(9-14)6-7-30-20/h2-5,8-11,25H,6-7,12H2,1H3
InChIKeyBMOOGGCWJGRONP-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.80
Rot. Bonds5

About methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 147111383) has the molecular formula C22H18ClNO6S and a molecular weight of 459.91 g/mol. Its IUPAC name is methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID147111383
Molecular FormulaC22H18ClNO6S
Molecular Weight459.91 g/mol
Exact Mass459.05
IUPAC Namemethyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cnc(Cl)c(-c3ccc4c(c3)CCO4)c2)cc1O
InChIInChI=1S/C22H18ClNO6S/c1-29-22(26)17-4-2-13(8-19(17)25)12-31(27,28)16-10-18(21(23)24-11-16)14-3-5-20-15(9-14)6-7-30-20/h2-5,8-11,25H,6-7,12H2,1H3
InChIKeyBMOOGGCWJGRONP-UHFFFAOYSA-N
XLogP3.80
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate with MolForge

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Related Compounds

methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
4-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)pyrimidine
CID 105371530
methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carbonyl]sulfamoylmethyl]benzoate
CID 166331691
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
4-[[5-chloro-4-(2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 56595949
2,5-dichloro-4-(2,3-dihydro-1-benzofuran-5-yl)phenol
CID 107663413
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxyphenol
CID 104707410
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylate
CID 116966357
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
ethyl 2-amino-6-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 83142809

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate (CID 147111383) is methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cnc(Cl)c(-c3ccc4c(c3)CCO4)c2)cc1O.
What is the InChIKey of methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is BMOOGGCWJGRONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO6S/c1-29-22(26)17-4-2-13(8-19(17)25)12-31(27,28)16-10-18(21(23)24-11-16)14-3-5-20-15(9-14)6-7-30-20/h2-5,8-11,25H,6-7,12H2,1H3.
What are the key properties of methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 459.91 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 147111383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).