4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C17H19NO4S — CID 4608385

IUPAC4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(C(C)C)C(=O)C=C2C)cc1
InChIInChI=1S/C17H19NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3
InChIKeyIAYJVONGLWSBGI-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.94
Rot. Bonds4

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

4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 4608385) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID4608385
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N=C2C=C(C(C)C)C(=O)C=C2C)cc1
InChIInChI=1S/C17H19NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3
InChIKeyIAYJVONGLWSBGI-UHFFFAOYSA-N
XLogP2.94
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.94
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-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 4608385) is 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is COc1ccc(S(=O)(=O)N=C2C=C(C(C)C)C(=O)C=C2C)cc1.
What is the InChIKey of 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is IAYJVONGLWSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3.
What are the key properties of 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 4608385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).