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

C26H26N4O4S2 — CID 98164119

IUPAC4-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
SMILESCc1ccc(S(=O)(=O)N/N=C2/[C@H]3C=C[C@@H]4/C(=N\NS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@@H]2C5C34)cc1
InChIInChI=1S/C26H26N4O4S2/c1-15-3-7-17(8-4-15)35(31,32)29-27-25-19-11-13-21-23(19)24-20(25)12-14-22(24)26(21)28-30-36(33,34)18-9-5-16(2)6-10-18/h3-14,19-24,29-30H,1-2H3/b27-25-,28-26+/t19-,20+,21-,22+,23?,24?
InChIKeyPFYGTCNJIUSWIY-ZDCFBHKZSA-N
MW522.65 g/mol
LogP3.14
Rot. Bonds6

About 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

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 (PubChem CID 98164119) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID98164119
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name4-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
SMILESCc1ccc(S(=O)(=O)N/N=C2/[C@H]3C=C[C@@H]4/C(=N\NS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@@H]2C5C34)cc1
InChIInChI=1S/C26H26N4O4S2/c1-15-3-7-17(8-4-15)35(31,32)29-27-25-19-11-13-21-23(19)24-20(25)12-14-22(24)26(21)28-30-36(33,34)18-9-5-16(2)6-10-18/h3-14,19-24,29-30H,1-2H3/b27-25-,28-26+/t19-,20+,21-,22+,23?,24?
InChIKeyPFYGTCNJIUSWIY-ZDCFBHKZSA-N
XLogP3.14
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(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
4-methyl-N-[(E)-[(1S,2E,6R,8S)-8-methyl-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]benzenesulfonamide
CID 98554900
N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 92541840
N-[[(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)cyclopentylidene]amino]-4-methylbenzenesulfonamide
CID 67914094
4-methylbenzenesulfonohydrazide
CID 15303
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide
CID 59902657
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
4-methyl-N-[(E)-(3-methylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 6162685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C=C[C@@H]4/C(=N\NS(=O)(=O)c5ccc(C)cc5)[C@@H]5C=C[C@@H]2C5C34)cc1.
What is the InChIKey of 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?
The InChIKey is PFYGTCNJIUSWIY-ZDCFBHKZSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-15-3-7-17(8-4-15)35(31,32)29-27-25-19-11-13-21-23(19)24-20(25)12-14-22(24)26(21)28-30-36(33,34)18-9-5-16(2)6-10-18/h3-14,19-24,29-30H,1-2H3/b27-25-,28-26+/t19-,20+,21-,22+,23?,24?.
What are the key properties of 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?
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 has a molecular weight of 522.65 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98164119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).