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

C21H25NO4S — CID 68843715

IUPACmethyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)c1
InChIInChI=1S/C21H25NO4S/c1-26-21(23)14-18-9-5-10-19(13-18)20-11-6-12-22(15-20)27(24,25)16-17-7-3-2-4-8-17/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3
InChIKeyFONNAJSKOFJOLP-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.11
Rot. Bonds6

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

methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate (PubChem CID 68843715) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
PubChem CID68843715
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)c1
InChIInChI=1S/C21H25NO4S/c1-26-21(23)14-18-9-5-10-19(13-18)20-11-6-12-22(15-20)27(24,25)16-17-7-3-2-4-8-17/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3
InChIKeyFONNAJSKOFJOLP-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68848076
methyl 2-(3-cyclohexylphenyl)acetate
CID 54492960
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24863427
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
fluorobenzene;methyl 2-[2-chloro-5-(1-prop-2-enylsulfonylpiperidin-3-yl)phenyl]acetate
CID 175259375
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
1-benzylsulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714938
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate (CID 68843715) is methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate is COC(=O)Cc1cccc(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)c1.
What is the InChIKey of methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate?
The InChIKey is FONNAJSKOFJOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-26-21(23)14-18-9-5-10-19(13-18)20-11-6-12-22(15-20)27(24,25)16-17-7-3-2-4-8-17/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3.
What are the key properties of methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate?
methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate has a molecular weight of 387.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-benzylsulfonylpiperidin-3-yl)phenyl]acetate is sourced from PubChem (CID 68843715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).