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

C21H23N3O2S2 — CID 122185246

IUPAC4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C21H23N3O2S2/c22-28(25,26)19-13-11-17(12-14-19)23-21-24(18-9-5-2-6-10-18)20(15-27-21)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H2,22,25,26)/b23-21-
InChIKeyUTJDOVBXBQXJFK-LNVKXUELSA-N
MW413.57 g/mol
LogP4.60
Rot. Bonds4

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

4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide (PubChem CID 122185246) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
PubChem CID122185246
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C21H23N3O2S2/c22-28(25,26)19-13-11-17(12-14-19)23-21-24(18-9-5-2-6-10-18)20(15-27-21)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H2,22,25,26)/b23-21-
InChIKeyUTJDOVBXBQXJFK-LNVKXUELSA-N
XLogP4.60
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.60
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-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide?
The IUPAC name of 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide (CID 122185246) is 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide?
The InChIKey is UTJDOVBXBQXJFK-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c22-28(25,26)19-13-11-17(12-14-19)23-21-24(18-9-5-2-6-10-18)20(15-27-21)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H2,22,25,26)/b23-21-.
What are the key properties of 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide?
4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide has a molecular weight of 413.57 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 122185246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).