(2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

C17H20FN3O3S — CID 46831086

About (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

(2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (PubChem CID 46831086) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.

Molecular Properties

• Compound Name: (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
• PubChem CID: 46831086
• Molecular Formula: C17H20FN3O3S
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.12
• IUPAC Name: (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
• SMILES: CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
• InChI: InChI=1S/C17H20FN3O3S/c1-19-12-15(22)10-11-20-16-4-2-3-5-17(16)21(25(20,23)24)14-8-6-13(18)7-9-14/h2-9,15,19,22H,10-12H2,1H3/t15-/m0/s1
• InChIKey: VUEFLJKLCMGDEG-HNNXBMFYSA-N
• XLogP: 2.00
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?

The IUPAC name of (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (CID 46831086) is (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.

What is the SMILES notation for (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?

The canonical SMILES for (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O.

What is the InChIKey of (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?

The InChIKey is VUEFLJKLCMGDEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-19-12-15(22)10-11-20-16-4-2-3-5-17(16)21(25(20,23)24)14-8-6-13(18)7-9-14/h2-9,15,19,22H,10-12H2,1H3/t15-/m0/s1.

What are the key properties of (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?

(2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol has a molecular weight of 365.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is sourced from PubChem (CID 46831086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).