1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol

C18H30N2O6S — CID 166219413

About 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol

1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 166219413) has the molecular formula C18H30N2O6S and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 166219413
• Molecular Formula: C18H30N2O6S
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.18
• IUPAC Name: 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol
• SMILES: CC(C)OCC(O)CN1c2ccccc2N(CC(O)COC(C)C)S1(=O)=O
• InChI: InChI=1S/C18H30N2O6S/c1-13(2)25-11-15(21)9-19-17-7-5-6-8-18(17)20(27(19,23)24)10-16(22)12-26-14(3)4/h5-8,13-16,21-22H,9-12H2,1-4H3
• InChIKey: QCDWFJUIWBZZRM-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol?

The IUPAC name of 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol (CID 166219413) is 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol.

What is the SMILES notation for 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol?

The canonical SMILES for 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN1c2ccccc2N(CC(O)COC(C)C)S1(=O)=O.

What is the InChIKey of 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol?

The InChIKey is QCDWFJUIWBZZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6S/c1-13(2)25-11-15(21)9-19-17-7-5-6-8-18(17)20(27(19,23)24)10-16(22)12-26-14(3)4/h5-8,13-16,21-22H,9-12H2,1-4H3.

What are the key properties of 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol?

1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 402.51 g/mol, XLogP of 1.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-hydroxy-3-propan-2-yloxypropyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 166219413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).