(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide

C17H15NO3S — CID 11324451

IUPAC(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C3=C2CC=CC3)cc1
InChIInChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)22(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-3,6-11H,4-5H2,1H3/b18-16+
InChIKeyLYTSDCVGRHCAKA-FBMGVBCBSA-N
MW313.38 g/mol
LogP2.91
Rot. Bonds2

About (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide

(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide (PubChem CID 11324451) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide
PubChem CID11324451
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C3=C2CC=CC3)cc1
InChIInChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)22(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-3,6-11H,4-5H2,1H3/b18-16+
InChIKeyLYTSDCVGRHCAKA-FBMGVBCBSA-N
XLogP2.91
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(4E)-3-bromo-4-(4-methylphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 23661773
4-methyl-N-(5-oxoquinolin-8-ylidene)benzenesulfonamide
CID 85435433
(NZ)-4-methyl-N-(10-oxo-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),6,13-tetraenylidene)benzenesulfonamide
CID 135018228
(NE)-4-methyl-N-(6-methylidenecyclohexa-2,4-dien-1-ylidene)benzenesulfonamide
CID 134860389
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 135018497
(NE)-4-methyl-N-(oxan-2-ylidene)benzenesulfonamide
CID 6144298
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(NZ)-4-methoxy-N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6125311
4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
CID 141397205

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide (CID 11324451) is (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C3=C2CC=CC3)cc1.
What is the InChIKey of (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide?
The InChIKey is LYTSDCVGRHCAKA-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)22(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-3,6-11H,4-5H2,1H3/b18-16+.
What are the key properties of (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide?
(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide is sourced from PubChem (CID 11324451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).