4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

C18H20N2O4S — CID 1187091

IUPAC4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCOCC2)C1=O
InChIInChI=1S/C18H20N2O4S/c1-13-3-5-16(6-4-13)25(22,23)19-15-11-14(2)18(21)17(12-15)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyQFCKGSOQBXSOIC-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.87
Rot. Bonds3

About 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (PubChem CID 1187091) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
PubChem CID1187091
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
SMILESCC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCOCC2)C1=O
InChIInChI=1S/C18H20N2O4S/c1-13-3-5-16(6-4-13)25(22,23)19-15-11-14(2)18(21)17(12-15)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyQFCKGSOQBXSOIC-UHFFFAOYSA-N
XLogP1.87
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide (CID 1187091) is 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is CC1=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C(N2CCOCC2)C1=O.
What is the InChIKey of 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
The InChIKey is QFCKGSOQBXSOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-3-5-16(6-4-13)25(22,23)19-15-11-14(2)18(21)17(12-15)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide?
4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-5-morpholin-4-yl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 1187091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).