3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide

C21H22FN3O3S2 — CID 39221332

About 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide

3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide (PubChem CID 39221332) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide
• PubChem CID: 39221332
• Molecular Formula: C21H22FN3O3S2
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.11
• IUPAC Name: 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide
• SMILES: Cc1cc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc(S(=O)(=O)N(C)C)c1C
• InChI: InChI=1S/C21H22FN3O3S2/c1-13-8-16(11-19(14(13)2)30(27,28)25(3)4)20(26)24-21-23-12-18(29-21)10-15-6-5-7-17(22)9-15/h5-9,11-12H,10H2,1-4H3,(H,23,24,26)
• InChIKey: TUGKKOWEXJEFFR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide?

The IUPAC name of 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide (CID 39221332) is 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide.

What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide?

The canonical SMILES for 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide is Cc1cc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc(S(=O)(=O)N(C)C)c1C.

What is the InChIKey of 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide?

The InChIKey is TUGKKOWEXJEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-13-8-16(11-19(14(13)2)30(27,28)25(3)4)20(26)24-21-23-12-18(29-21)10-15-6-5-7-17(22)9-15/h5-9,11-12H,10H2,1-4H3,(H,23,24,26).

What are the key properties of 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide?

3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylsulfamoyl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dimethylbenzamide is sourced from PubChem (CID 39221332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).