4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide

C33H27BrN4O2S3 — CID 161448833

About 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide

4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide (PubChem CID 161448833) has the molecular formula C33H27BrN4O2S3 and a molecular weight of 687.71 g/mol. Its IUPAC name is 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

• Compound Name: 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide
• PubChem CID: 161448833
• Molecular Formula: C33H27BrN4O2S3
• Molecular Weight: 687.71 g/mol
• Exact Mass: 686.05
• IUPAC Name: 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide
• SMILES: Br.Cc1ccc(S(=O)(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc1.Nc1nc(-c2cccc3ccccc23)cs1
• InChI: InChI=1S/C20H16N2O2S2.C13H10N2S.BrH/c1-14-9-11-16(12-10-14)26(23,24)22-20-21-19(13-25-20)18-8-4-6-15-5-2-3-7-17(15)18;14-13-15-12(8-16-13)11-7-3-5-9-4-1-2-6-10(9)11;/h2-13H,1H3,(H,21,22);1-8H,(H2,14,15);1H
• InChIKey: QXBMYJBAIOBGJN-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide?

The IUPAC name of 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide (CID 161448833) is 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide.

What is the SMILES notation for 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide?

The canonical SMILES for 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide is Br.Cc1ccc(S(=O)(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc1.Nc1nc(-c2cccc3ccccc23)cs1.

What is the InChIKey of 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide?

The InChIKey is QXBMYJBAIOBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2.C13H10N2S.BrH/c1-14-9-11-16(12-10-14)26(23,24)22-20-21-19(13-25-20)18-8-4-6-15-5-2-3-7-17(15)18;14-13-15-12(8-16-13)11-7-3-5-9-4-1-2-6-10(9)11;/h2-13H,1H3,(H,21,22);1-8H,(H2,14,15);1H.

What are the key properties of 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide?

4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 687.71 g/mol, XLogP of 9.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 161448833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).