pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate

C20H17NO4S — CID 60562778

IUPACpyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
SMILESO=C(OCc1ccccn1)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H17NO4S/c22-20(25-14-18-9-4-5-12-21-18)17-8-6-7-16(13-17)15-26(23,24)19-10-2-1-3-11-19/h1-13H,14-15H2
InChIKeyQUVKEWOZBCRZOD-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.41
Rot. Bonds6

About pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate

pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate (PubChem CID 60562778) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
PubChem CID60562778
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namepyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
SMILESO=C(OCc1ccccn1)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H17NO4S/c22-20(25-14-18-9-4-5-12-21-18)17-8-6-7-16(13-17)15-26(23,24)19-10-2-1-3-11-19/h1-13H,14-15H2
InChIKeyQUVKEWOZBCRZOD-UHFFFAOYSA-N
XLogP3.41
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518908
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 1262511
pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
CID 86977046
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
3-(2-pyridin-2-ylethoxymethyl)benzoic acid
CID 29006188
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
pyridin-2-ylmethyl 2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylate
CID 75373401
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate?
The IUPAC name of pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate (CID 60562778) is pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate.
What is the SMILES notation for pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate?
The canonical SMILES for pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate is O=C(OCc1ccccn1)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate?
The InChIKey is QUVKEWOZBCRZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-20(25-14-18-9-4-5-12-21-18)17-8-6-7-16(13-17)15-26(23,24)19-10-2-1-3-11-19/h1-13H,14-15H2.
What are the key properties of pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate?
pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate has a molecular weight of 367.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate is sourced from PubChem (CID 60562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).