methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate

C20H22N2O6S — CID 68847182

IUPACmethyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C20H22N2O6S/c1-28-20(23)13-15-4-2-5-16(12-15)17-6-3-11-21(14-17)29(26,27)19-9-7-18(8-10-19)22(24)25/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3
InChIKeyQEBJERFZLDJASZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.88
Rot. Bonds6

About methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate

methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate (PubChem CID 68847182) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
PubChem CID68847182
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C20H22N2O6S/c1-28-20(23)13-15-4-2-5-16(12-15)17-6-3-11-21(14-17)29(26,27)19-9-7-18(8-10-19)22(24)25/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3
InChIKeyQEBJERFZLDJASZ-UHFFFAOYSA-N
XLogP2.88
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(1-pyridin-3-ylsulfonylpiperidin-3-yl)phenyl]acetate
CID 68848076
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-[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]phenyl]acetate
CID 24862933
methyl 2-(3-cyclohexylphenyl)acetate
CID 54492960
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate
CID 143367493
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 6550021
2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
CID 24863259

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate (CID 68847182) is methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate is COC(=O)Cc1cccc(C2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)c1.
What is the InChIKey of methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate?
The InChIKey is QEBJERFZLDJASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-28-20(23)13-15-4-2-5-16(12-15)17-6-3-11-21(14-17)29(26,27)19-9-7-18(8-10-19)22(24)25/h2,4-5,7-10,12,17H,3,6,11,13-14H2,1H3.
What are the key properties of methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate?
methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate has a molecular weight of 418.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate is sourced from PubChem (CID 68847182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).