1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid

C20H25NO5S — CID 53329431

IUPAC1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCCCCOc1ccc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc2c1
InChIInChI=1S/C20H25NO5S/c1-2-3-12-26-18-6-4-17-14-19(7-5-16(17)13-18)27(24,25)21-10-8-15(9-11-21)20(22)23/h4-7,13-15H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyZFXUZHPVENHWCW-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.50
Rot. Bonds7

About 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid

1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 53329431) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID53329431
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCCCCOc1ccc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc2c1
InChIInChI=1S/C20H25NO5S/c1-2-3-12-26-18-6-4-17-14-19(7-5-16(17)13-18)27(24,25)21-10-8-15(9-11-21)20(22)23/h4-7,13-15H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyZFXUZHPVENHWCW-UHFFFAOYSA-N
XLogP3.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid (CID 53329431) is 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid is CCCCOc1ccc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc2c1.
What is the InChIKey of 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is ZFXUZHPVENHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-2-3-12-26-18-6-4-17-14-19(7-5-16(17)13-18)27(24,25)21-10-8-15(9-11-21)20(22)23/h4-7,13-15H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid?
1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 53329431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).