2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione

C19H23NO5S — CID 1477695

IUPAC2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CCCC3=O)CC2)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-7-15(8-6-13)26(24,25)20-11-9-14(10-12-20)19(23)18-16(21)3-2-4-17(18)22/h5-8,14,18H,2-4,9-12H2,1H3
InChIKeyXQJALNTXBNDVAX-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.90
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione

2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione (PubChem CID 1477695) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione
PubChem CID1477695
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CCCC3=O)CC2)cc1
InChIInChI=1S/C19H23NO5S/c1-13-5-7-15(8-6-13)26(24,25)20-11-9-14(10-12-20)19(23)18-16(21)3-2-4-17(18)22/h5-8,14,18H,2-4,9-12H2,1H3
InChIKeyXQJALNTXBNDVAX-UHFFFAOYSA-N
XLogP1.90
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione (CID 1477695) is 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione is Cc1ccc(S(=O)(=O)N2CCC(C(=O)C3C(=O)CCCC3=O)CC2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
The InChIKey is XQJALNTXBNDVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-5-7-15(8-6-13)26(24,25)20-11-9-14(10-12-20)19(23)18-16(21)3-2-4-17(18)22/h5-8,14,18H,2-4,9-12H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione?
2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione has a molecular weight of 377.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 1477695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).