3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide

C21H21N3O5S — CID 171137333

About 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide (PubChem CID 171137333) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide
• PubChem CID: 171137333
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc2c(c1)OCO2)NCCN1c2ccccc2N(C2CC2)S1(=O)=O
• InChI: InChI=1S/C21H21N3O5S/c25-21(10-6-15-5-9-19-20(13-15)29-14-28-19)22-11-12-23-17-3-1-2-4-18(17)24(16-7-8-16)30(23,26)27/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,22,25)
• InChIKey: GSWWYDZSUNCFPF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 88.18 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	427.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide (CID 171137333) is 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NCCN1c2ccccc2N(C2CC2)S1(=O)=O.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide?

The InChIKey is GSWWYDZSUNCFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-21(10-6-15-5-9-19-20(13-15)29-14-28-19)22-11-12-23-17-3-1-2-4-18(17)24(16-7-8-16)30(23,26)27/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,22,25).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide?

3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 427.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 171137333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).