N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide

C20H30N2O3S — CID 139095698

IUPACN-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCC(C)(C)[C@@H]3CC[C@@](C)(O)[C@@H]23)cc1
InChIInChI=1S/C20H30N2O3S/c1-14-7-9-15(10-8-14)26(24,25)22-21-17-6-5-12-19(2,3)16-11-13-20(4,23)18(16)17/h7-10,16,18,22-23H,5-6,11-13H2,1-4H3/b21-17+/t16-,18-,20-/m1/s1
InChIKeyQWRCURYLVZHVKH-BNCRTQNLSA-N
MW378.54 g/mol
LogP3.62
Rot. Bonds3

About N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 139095698) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID139095698
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CCCC(C)(C)[C@@H]3CC[C@@](C)(O)[C@@H]23)cc1
InChIInChI=1S/C20H30N2O3S/c1-14-7-9-15(10-8-14)26(24,25)22-21-17-6-5-12-19(2,3)16-11-13-20(4,23)18(16)17/h7-10,16,18,22-23H,5-6,11-13H2,1-4H3/b21-17+/t16-,18-,20-/m1/s1
InChIKeyQWRCURYLVZHVKH-BNCRTQNLSA-N
XLogP3.62
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885654
N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
CID 23232654
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680
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
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-[2-[(dimethylamino)methyl]cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 5465869
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
N-[(Z)-(4-chloro-2-bicyclo[2.2.1]heptanylidene)amino]-4-methylbenzenesulfonamide
CID 6509312

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide (CID 139095698) is N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CCCC(C)(C)[C@@H]3CC[C@@](C)(O)[C@@H]23)cc1.
What is the InChIKey of N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is QWRCURYLVZHVKH-BNCRTQNLSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14-7-9-15(10-8-14)26(24,25)22-21-17-6-5-12-19(2,3)16-11-13-20(4,23)18(16)17/h7-10,16,18,22-23H,5-6,11-13H2,1-4H3/b21-17+/t16-,18-,20-/m1/s1.
What are the key properties of N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 378.54 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139095698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).