methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate

C14H13NO4S — CID 66877242

IUPACmethyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)12-7-5-11(6-8-12)10-20(17,18)13-4-2-3-9-15-13/h2-9H,10H2,1H3
InChIKeyPFNLNBZPOFNBAJ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.84
Rot. Bonds4

About methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate

methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate (PubChem CID 66877242) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
PubChem CID66877242
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccccn2)cc1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)12-7-5-11(6-8-12)10-20(17,18)13-4-2-3-9-15-13/h2-9H,10H2,1H3
InChIKeyPFNLNBZPOFNBAJ-UHFFFAOYSA-N
XLogP1.84
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfonyl]pyridine
CID 22764648
methyl 3-pyridin-2-ylsulfonylbenzoate
CID 66872637
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate
CID 146150733
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[[(2-methyl-3-pyridinyl)amino]methyl]benzoate
CID 79041701
2-[[4-(2,2-dichlorocyclopropyl)phenyl]methylsulfonyl]pyridine
CID 21438612
methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate
CID 130466969
methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
methyl 4-[[methyl(2-pyridin-2-ylethylcarbamoyl)amino]methyl]benzoate
CID 86812578

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate?
The IUPAC name of methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate (CID 66877242) is methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccccn2)cc1.
What is the InChIKey of methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate?
The InChIKey is PFNLNBZPOFNBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(16)12-7-5-11(6-8-12)10-20(17,18)13-4-2-3-9-15-13/h2-9H,10H2,1H3.
What are the key properties of methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate?
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 66877242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).