methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate

C21H21NO4S — CID 10068542

IUPACmethyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C21H21NO4S/c1-26-20(23)17-7-3-5-9-19(17)27(24,25)22-14-12-21(13-15-22)11-10-16-6-2-4-8-18(16)21/h2-11H,12-15H2,1H3
InChIKeySVTAXVVDZOIZPK-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.22
Rot. Bonds3

About methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate

methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate (PubChem CID 10068542) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate
PubChem CID10068542
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C21H21NO4S/c1-26-20(23)17-7-3-5-9-19(17)27(24,25)22-14-12-21(13-15-22)11-10-16-6-2-4-8-18(16)21/h2-11H,12-15H2,1H3
InChIKeySVTAXVVDZOIZPK-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
Methyl 4-(isoindolin-2-ylsulfonyl)benzoate
CID 4916052
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
Methyl 3-[(4-methyl-1-piperidinyl)sulfonyl]benzoate
CID 793741
Methyl 3-(piperidine-1-sulfonyl)benzoate
CID 2057603
1-[2-(Methoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 4985163
(4-Methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2510970
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] benzoate
CID 2640600
Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate
CID 3582654
(2-Oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4044670
(4-Methylphenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806888
Methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 787653

Frequently Asked Questions

What is the IUPAC name of methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate?
The IUPAC name of methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate (CID 10068542) is methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate.
What is the SMILES notation for methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate?
The canonical SMILES for methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1.
What is the InChIKey of methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate?
The InChIKey is SVTAXVVDZOIZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-26-20(23)17-7-3-5-9-19(17)27(24,25)22-14-12-21(13-15-22)11-10-16-6-2-4-8-18(16)21/h2-11H,12-15H2,1H3.
What are the key properties of methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate?
methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate has a molecular weight of 383.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-spiro[indene-1,4'-piperidine]-1'-ylsulfonylbenzoate is sourced from PubChem (CID 10068542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).