N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide

C20H24N2O3S — CID 2358634

IUPACN-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
SMILESCC1=C(C)C(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCCCC2)C1=O
InChIInChI=1S/C20H24N2O3S/c1-14-7-9-17(10-8-14)26(24,25)21-18-13-19(20(23)16(3)15(18)2)22-11-5-4-6-12-22/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyMPFKSSSATRPDMM-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.41
Rot. Bonds3

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

N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide (PubChem CID 2358634) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
PubChem CID2358634
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
SMILESCC1=C(C)C(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCCCC2)C1=O
InChIInChI=1S/C20H24N2O3S/c1-14-7-9-17(10-8-14)26(24,25)21-18-13-19(20(23)16(3)15(18)2)22-11-5-4-6-12-22/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyMPFKSSSATRPDMM-UHFFFAOYSA-N
XLogP3.41
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.41
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 N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide (CID 2358634) is N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide is CC1=C(C)C(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCCCC2)C1=O.
What is the InChIKey of N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is MPFKSSSATRPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-7-9-17(10-8-14)26(24,25)21-18-13-19(20(23)16(3)15(18)2)22-11-5-4-6-12-22/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide?
N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-4-oxo-5-piperidin-1-ylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2358634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).