(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide

C19H21NO3S — CID 135018497

IUPAC(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide
SMILESCC1=C(C)CC2/C(=N/S(=O)(=O)c3ccc(C)cc3)C=CC(=O)C2C1
InChIInChI=1S/C19H21NO3S/c1-12-4-6-15(7-5-12)24(22,23)20-18-8-9-19(21)17-11-14(3)13(2)10-16(17)18/h4-9,16-17H,10-11H2,1-3H3/b20-18+
InChIKeyOQMAVMGAAJKSNV-CZIZESTLSA-N
MW343.45 g/mol
LogP3.63
Rot. Bonds2

About (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide

(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide (PubChem CID 135018497) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide
PubChem CID135018497
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide
SMILESCC1=C(C)CC2/C(=N/S(=O)(=O)c3ccc(C)cc3)C=CC(=O)C2C1
InChIInChI=1S/C19H21NO3S/c1-12-4-6-15(7-5-12)24(22,23)20-18-8-9-19(21)17-11-14(3)13(2)10-16(17)18/h4-9,16-17H,10-11H2,1-3H3/b20-18+
InChIKeyOQMAVMGAAJKSNV-CZIZESTLSA-N
XLogP3.63
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(NE)-4-methyl-N-(4-oxo-5,8-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 11324451
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(NE)-4-methyl-N-(6-methylidenecyclohexa-2,4-dien-1-ylidene)benzenesulfonamide
CID 134860389
(NZ)-N-(2,3,5,5,6,6-hexachloro-4-oxocyclohex-2-en-1-ylidene)-4-methylbenzenesulfonamide
CID 6138333
N-[3,5-bis(benzenesulfonyl)-4-oxocyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
CID 3400464
N-(1,3-dihydroindol-2-ylidene)-4-methylbenzenesulfonamide
CID 169450837
4-methyl-N-[(1R,2R,11R,12R)-10-(4-methylphenyl)sulfonylimino-3-tetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,13-tetraenylidene]benzenesulfonamide
CID 100712092
N-(3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 818541
N-(3,4-dimethyl-1,3-thiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 3719225
(NE)-4-methyl-N-(oxan-2-ylidene)benzenesulfonamide
CID 6144298
2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione
CID 23048682

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide (CID 135018497) is (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide is CC1=C(C)CC2/C(=N/S(=O)(=O)c3ccc(C)cc3)C=CC(=O)C2C1.
What is the InChIKey of (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is OQMAVMGAAJKSNV-CZIZESTLSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-4-6-15(7-5-12)24(22,23)20-18-8-9-19(21)17-11-14(3)13(2)10-16(17)18/h4-9,16-17H,10-11H2,1-3H3/b20-18+.
What are the key properties of (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide?
(NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(6,7-dimethyl-4-oxo-4a,5,8,8a-tetrahydronaphthalen-1-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135018497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).