4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

C27H27N3O2S2 — CID 122185242

IUPAC4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C27H27N3O2S2/c28-34(31,32)25-17-15-23(16-18-25)29-27-30(24-9-5-2-6-10-24)26(19-33-27)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1,3-4,7-8,11-19,24H,2,5-6,9-10H2,(H2,28,31,32)/b29-27-
InChIKeyAKCVKHJWJCIUQX-OHYPFYFLSA-N
MW489.67 g/mol
LogP6.27
Rot. Bonds5

About 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 122185242) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
PubChem CID122185242
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C27H27N3O2S2/c28-34(31,32)25-17-15-23(16-18-25)29-27-30(24-9-5-2-6-10-24)26(19-33-27)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1,3-4,7-8,11-19,24H,2,5-6,9-10H2,(H2,28,31,32)/b29-27-
InChIKeyAKCVKHJWJCIUQX-OHYPFYFLSA-N
XLogP6.27
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 122185242) is 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The InChIKey is AKCVKHJWJCIUQX-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c28-34(31,32)25-17-15-23(16-18-25)29-27-30(24-9-5-2-6-10-24)26(19-33-27)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1,3-4,7-8,11-19,24H,2,5-6,9-10H2,(H2,28,31,32)/b29-27-.
What are the key properties of 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 489.67 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 122185242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).