4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide

C18H20N2O2S — CID 98554900

IUPAC4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/[C@@H]3C=C/C=C\[C@@H](C=C3)[C@@H]2C)cc1
InChIInChI=1S/C18H20N2O2S/c1-13-7-11-17(12-8-13)23(21,22)20-19-18-14(2)15-5-3-4-6-16(18)10-9-15/h3-12,14-16,20H,1-2H3/b5-3-,6-4?,19-18+/t14-,15-,16+/m0/s1
InChIKeyNJKAGWLHGKJNOV-QRNHUCKKSA-N
MW328.44 g/mol
LogP3.19
Rot. Bonds3

About 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide

4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide (PubChem CID 98554900) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide
PubChem CID98554900
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/[C@@H]3C=C/C=C\[C@@H](C=C3)[C@@H]2C)cc1
InChIInChI=1S/C18H20N2O2S/c1-13-7-11-17(12-8-13)23(21,22)20-19-18-14(2)15-5-3-4-6-16(18)10-9-15/h3-12,14-16,20H,1-2H3/b5-3-,6-4?,19-18+/t14-,15-,16+/m0/s1
InChIKeyNJKAGWLHGKJNOV-QRNHUCKKSA-N
XLogP3.19
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[(1R,4R,6S,9S)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienylidene]amino]benzenesulfonamide
CID 98164119
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
4-methyl-N-[(Z)-3-tricyclo[2.2.1.02,6]heptanylideneamino]benzenesulfonamide
CID 54601490
N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 92541840
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
N-[(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
CID 110209532
N-[(Z)-[(2R,4aS,5R,8S,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]-4-methylbenzenesulfonamide
CID 124877937
N-[(E)-(4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
CID 91758448
N-[(Z)-[(2R,4aS,5R,8R,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]-4-methylbenzenesulfonamide
CID 124877939
4-methylbenzenesulfonohydrazide
CID 15303
N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide
CID 67914094

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide (CID 98554900) is 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3C=C/C=C\[C@@H](C=C3)[C@@H]2C)cc1.
What is the InChIKey of 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide?
The InChIKey is NJKAGWLHGKJNOV-QRNHUCKKSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13-7-11-17(12-8-13)23(21,22)20-19-18-14(2)15-5-3-4-6-16(18)10-9-15/h3-12,14-16,20H,1-2H3/b5-3-,6-4?,19-18+/t14-,15-,16+/m0/s1.
What are the key properties of 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide?
4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide is sourced from PubChem (CID 98554900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).