N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide

C22H27N3O5S2 — CID 59902657

IUPACN-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2C3CCC(O)C2CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H27N3O5S2/c1-15-3-8-18(9-4-15)31(27,28)24-23-22-17-7-12-21(26)20(22)14-25(13-17)32(29,30)19-10-5-16(2)6-11-19/h3-6,8-11,17,20-21,24,26H,7,12-14H2,1-2H3
InChIKeyHWMVHMIVOQAREK-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.03
Rot. Bonds5

About N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide

N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 59902657) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID59902657
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC NameN-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C2C3CCC(O)C2CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H27N3O5S2/c1-15-3-8-18(9-4-15)31(27,28)24-23-22-17-7-12-21(26)20(22)14-25(13-17)32(29,30)19-10-5-16(2)6-11-19/h3-6,8-11,17,20-21,24,26H,7,12-14H2,1-2H3
InChIKeyHWMVHMIVOQAREK-UHFFFAOYSA-N
XLogP2.03
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
4-methyl-N-[(Z)-3-tricyclo[2.2.1.02,6]heptanylideneamino]benzenesulfonamide
CID 54601490
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 11013551
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
N-[[(2S,6R)-4-tert-butyl-2,6-dimethylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 92541840
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488

Frequently Asked Questions

What is the IUPAC name of N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide (CID 59902657) is N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=C2C3CCC(O)C2CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is HWMVHMIVOQAREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-15-3-8-18(9-4-15)31(27,28)24-23-22-17-7-12-21(26)20(22)14-25(13-17)32(29,30)19-10-5-16(2)6-11-19/h3-6,8-11,17,20-21,24,26H,7,12-14H2,1-2H3.
What are the key properties of N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide?
N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 477.61 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 59902657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).