methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate

C19H22N2O4S — CID 68848076

IUPACmethyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCCN(S(=O)(=O)c3cccnc3)C2)c1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)12-15-5-2-6-16(11-15)17-7-4-10-21(14-17)26(23,24)18-8-3-9-20-13-18/h2-3,5-6,8-9,11,13,17H,4,7,10,12,14H2,1H3
InChIKeyKRFUUGCUUJVZBT-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate

methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate (PubChem CID 68848076) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
PubChem CID68848076
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCCN(S(=O)(=O)c3cccnc3)C2)c1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)12-15-5-2-6-16(11-15)17-7-4-10-21(14-17)26(23,24)18-8-3-9-20-13-18/h2-3,5-6,8-9,11,13,17H,4,7,10,12,14H2,1H3
InChIKeyKRFUUGCUUJVZBT-UHFFFAOYSA-N
XLogP2.37
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68843715
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24863427
methyl 2-(3-cyclohexylphenyl)acetate
CID 54492960
methyl 2-[3-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate
CID 24862933
3-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]sulfonylpyridine
CID 70716561
(3R)-N-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95828955
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate (CID 68848076) is methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate is COC(=O)Cc1cccc(C2CCCN(S(=O)(=O)c3cccnc3)C2)c1.
What is the InChIKey of methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate?
The InChIKey is KRFUUGCUUJVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(22)12-15-5-2-6-16(11-15)17-7-4-10-21(14-17)26(23,24)18-8-3-9-20-13-18/h2-3,5-6,8-9,11,13,17H,4,7,10,12,14H2,1H3.
What are the key properties of methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate?
methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate has a molecular weight of 374.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate is sourced from PubChem (CID 68848076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).