1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid

C16H22N2O4S — CID 154782444

IUPAC1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)N2CCCC(C(=O)O)C2)Cc2ccccc21
InChIInChI=1S/C16H22N2O4S/c1-12-9-18(10-13-5-2-3-7-15(12)13)23(21,22)17-8-4-6-14(11-17)16(19)20/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,19,20)
InChIKeyATRULKWIUFMAQY-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.65
Rot. Bonds3

About 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid

1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid (PubChem CID 154782444) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid
PubChem CID154782444
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)N2CCCC(C(=O)O)C2)Cc2ccccc21
InChIInChI=1S/C16H22N2O4S/c1-12-9-18(10-13-5-2-3-7-15(12)13)23(21,22)17-8-4-6-14(11-17)16(19)20/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,19,20)
InChIKeyATRULKWIUFMAQY-UHFFFAOYSA-N
XLogP1.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid (CID 154782444) is 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid is CC1CN(S(=O)(=O)N2CCCC(C(=O)O)C2)Cc2ccccc21.
What is the InChIKey of 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is ATRULKWIUFMAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-9-18(10-13-5-2-3-7-15(12)13)23(21,22)17-8-4-6-14(11-17)16(19)20/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid?
1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 154782444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).