4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C19H22N2O3S — CID 5268865

IUPAC4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCCCC2)C1=O
InChIInChI=1S/C19H22N2O3S/c1-14-6-8-17(9-7-14)25(23,24)20-16-12-15(2)19(22)18(13-16)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyDEWQXAPAQICJRT-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.02
Rot. Bonds3

About 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 5268865) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID5268865
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCCCC2)C1=O
InChIInChI=1S/C19H22N2O3S/c1-14-6-8-17(9-7-14)25(23,24)20-16-12-15(2)19(22)18(13-16)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyDEWQXAPAQICJRT-UHFFFAOYSA-N
XLogP3.02
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 5268865) is 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCCCC2)C1=O.
What is the InChIKey of 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is DEWQXAPAQICJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-6-8-17(9-7-14)25(23,24)20-16-12-15(2)19(22)18(13-16)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 5268865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).