4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide

C21H21BrN2O2S2 — CID 3403466

IUPAC4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
SMILESO=S(=O)(N=c1scc(-c2ccccc2)n1C1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2S2/c22-17-11-13-19(14-12-17)28(25,26)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
InChIKeyOBIIYJRHVDDTKB-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.77
Rot. Bonds4

About 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide

4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide (PubChem CID 3403466) has the molecular formula C21H21BrN2O2S2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
PubChem CID3403466
Molecular FormulaC21H21BrN2O2S2
Molecular Weight477.45 g/mol
Exact Mass476.02
IUPAC Name4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
SMILESO=S(=O)(N=c1scc(-c2ccccc2)n1C1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O2S2/c22-17-11-13-19(14-12-17)28(25,26)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
InChIKeyOBIIYJRHVDDTKB-UHFFFAOYSA-N
XLogP5.77
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide (CID 3403466) is 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide is O=S(=O)(N=c1scc(-c2ccccc2)n1C1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
The InChIKey is OBIIYJRHVDDTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S2/c22-17-11-13-19(14-12-17)28(25,26)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.
What are the key properties of 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide has a molecular weight of 477.45 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 3403466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).