N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide

C21H20BrFN2O2S2 — CID 3276748

IUPACN-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N=c1scc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-29(26,27)19-12-10-17(23)11-13-19/h6-14,18H,1-5H2
InChIKeyVVEDZUBPZDADKB-UHFFFAOYSA-N
MW495.44 g/mol
LogP5.91
Rot. Bonds4

About N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide

N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 3276748) has the molecular formula C21H20BrFN2O2S2 and a molecular weight of 495.44 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID3276748
Molecular FormulaC21H20BrFN2O2S2
Molecular Weight495.44 g/mol
Exact Mass494.01
IUPAC NameN-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N=c1scc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-29(26,27)19-12-10-17(23)11-13-19/h6-14,18H,1-5H2
InChIKeyVVEDZUBPZDADKB-UHFFFAOYSA-N
XLogP5.91
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 55.91
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 N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide (CID 3276748) is N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide is O=S(=O)(N=c1scc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is VVEDZUBPZDADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-29(26,27)19-12-10-17(23)11-13-19/h6-14,18H,1-5H2.
What are the key properties of N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 495.44 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).