4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide

C21H20N2O4S — CID 1100579

IUPAC4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(N3CCOCC3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)28(25,26)22-19-14-20(23-10-12-27-13-11-23)21(24)18-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3
InChIKeySUPZFSLZXRVZEC-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.59
Rot. Bonds3

About 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide

4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide (PubChem CID 1100579) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide
PubChem CID1100579
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2C=C(N3CCOCC3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)28(25,26)22-19-14-20(23-10-12-27-13-11-23)21(24)18-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3
InChIKeySUPZFSLZXRVZEC-UHFFFAOYSA-N
XLogP2.59
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide (CID 1100579) is 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2C=C(N3CCOCC3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide?
The InChIKey is SUPZFSLZXRVZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)28(25,26)22-19-14-20(23-10-12-27-13-11-23)21(24)18-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3.
What are the key properties of 4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide?
4-methyl-N-(3-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 2.59, 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-morpholin-4-yl-4-oxonaphthalen-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 1100579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).