1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid

C16H17NO4S — CID 811844

IUPAC1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H17NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13H,7-10H2,(H,18,19)
InChIKeyMDJITYWHEVEXJY-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.33
Rot. Bonds3

About 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid

1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid (PubChem CID 811844) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid
PubChem CID811844
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H17NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13H,7-10H2,(H,18,19)
InChIKeyMDJITYWHEVEXJY-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid (CID 811844) is 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is MDJITYWHEVEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13H,7-10H2,(H,18,19).
What are the key properties of 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid?
1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 811844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).