2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid

C15H20N2O4S — CID 66953482

IUPAC2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C15H20N2O4S/c1-22(20,21)17-10-12-4-2-3-5-13(12)15(11-17)6-8-16(9-7-15)14(18)19/h2-5H,6-11H2,1H3,(H,18,19)
InChIKeyWJVNHZWWWCDWID-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.47
Rot. Bonds1

About 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid

2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid (PubChem CID 66953482) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
PubChem CID66953482
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C15H20N2O4S/c1-22(20,21)17-10-12-4-2-3-5-13(12)15(11-17)6-8-16(9-7-15)14(18)19/h2-5H,6-11H2,1H3,(H,18,19)
InChIKeyWJVNHZWWWCDWID-UHFFFAOYSA-N
XLogP1.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 6923554
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-ethylmethanesulfonamide
CID 12783233
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-propylmethanesulfonamide
CID 14106995
N-[(2R)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 23968045
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide;hydrochloride
CID 12783188
N-[(2S,11bR)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 133818
3,4-dihydro-1H-isoquinolin-2-yl-(1-methylsulfonylpiperidin-4-yl)methanone
CID 893275
2-(2-Methoxyethyl)-1'-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97400696
1'-ethylsulfonyl-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
CID 97400747
N-[(2S)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
CID 2728188
N-(2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylmethanesulfonamide
CID 4369702
Wy 25309
CID 44144517

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid (CID 66953482) is 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid is CS(=O)(=O)N1Cc2ccccc2C2(CCN(C(=O)O)CC2)C1.
What is the InChIKey of 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
The InChIKey is WJVNHZWWWCDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-22(20,21)17-10-12-4-2-3-5-13(12)15(11-17)6-8-16(9-7-15)14(18)19/h2-5H,6-11H2,1H3,(H,18,19).
What are the key properties of 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 66953482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).