N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

C17H20N2O3S — CID 884720

IUPACN-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCC1=C(C)C(=NS(=O)(=O)c2ccc(C)cc2)C=C(N(C)C)C1=O
InChIInChI=1S/C17H20N2O3S/c1-11-6-8-14(9-7-11)23(21,22)18-15-10-16(19(4)5)17(20)13(3)12(15)2/h6-10H,1-5H3
InChIKeyFIPIKPGRDSRLTH-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.49
Rot. Bonds3

About N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 884720) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID884720
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCC1=C(C)C(=NS(=O)(=O)c2ccc(C)cc2)C=C(N(C)C)C1=O
InChIInChI=1S/C17H20N2O3S/c1-11-6-8-14(9-7-11)23(21,22)18-15-10-16(19(4)5)17(20)13(3)12(15)2/h6-10H,1-5H3
InChIKeyFIPIKPGRDSRLTH-UHFFFAOYSA-N
XLogP2.49
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.49
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-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (CID 884720) is N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is CC1=C(C)C(=NS(=O)(=O)c2ccc(C)cc2)C=C(N(C)C)C1=O.
What is the InChIKey of N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is FIPIKPGRDSRLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-6-8-14(9-7-11)23(21,22)18-15-10-16(19(4)5)17(20)13(3)12(15)2/h6-10H,1-5H3.
What are the key properties of N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)-2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 884720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).