(NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide

C22H21BrFN3O2S2 — CID 136664372

IUPAC(NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(/N=C(\Cc1nc(-c2ccc(Br)cc2)cs1)N1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C22H21BrFN3O2S2/c23-17-6-4-16(5-7-17)20-15-30-22(25-20)14-21(27-12-2-1-3-13-27)26-31(28,29)19-10-8-18(24)9-11-19/h4-11,15H,1-3,12-14H2/b26-21+
InChIKeyXZXGMNYGIFHKER-YYADALCUSA-N
MW522.47 g/mol
LogP5.53
Rot. Bonds5

About (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide

(NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide (PubChem CID 136664372) has the molecular formula C22H21BrFN3O2S2 and a molecular weight of 522.47 g/mol. Its IUPAC name is (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide
PubChem CID136664372
Molecular FormulaC22H21BrFN3O2S2
Molecular Weight522.47 g/mol
Exact Mass521.02
IUPAC Name(NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(/N=C(\Cc1nc(-c2ccc(Br)cc2)cs1)N1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C22H21BrFN3O2S2/c23-17-6-4-16(5-7-17)20-15-30-22(25-20)14-21(27-12-2-1-3-13-27)26-31(28,29)19-10-8-18(24)9-11-19/h4-11,15H,1-3,12-14H2/b26-21+
InChIKeyXZXGMNYGIFHKER-YYADALCUSA-N
XLogP5.53
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide (CID 136664372) is (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide is O=S(=O)(/N=C(\Cc1nc(-c2ccc(Br)cc2)cs1)N1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide?
The InChIKey is XZXGMNYGIFHKER-YYADALCUSA-N. The full InChI is InChI=1S/C22H21BrFN3O2S2/c23-17-6-4-16(5-7-17)20-15-30-22(25-20)14-21(27-12-2-1-3-13-27)26-31(28,29)19-10-8-18(24)9-11-19/h4-11,15H,1-3,12-14H2/b26-21+.
What are the key properties of (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide?
(NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide has a molecular weight of 522.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-piperidin-1-ylethylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 136664372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).