benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide

C37H51N3O5S — CID 91197334

About benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide

benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 91197334) has the molecular formula C37H51N3O5S and a molecular weight of 649.90 g/mol. Its IUPAC name is benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 91197334
• Molecular Formula: C37H51N3O5S
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.35
• IUPAC Name: benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCCCCCCCCCCCOCCCN1C(CC(=O)Nc2ccccc2OC)=Nc2ccccc2S1(=O)=O.c1ccccc1
• InChI: InChI=1S/C31H45N3O5S.C6H6/c1-3-4-5-6-7-8-9-10-11-16-23-39-24-17-22-34-30(32-27-19-13-15-21-29(27)40(34,36)37)25-31(35)33-26-18-12-14-20-28(26)38-2;1-2-4-6-5-3-1/h12-15,18-21H,3-11,16-17,22-25H2,1-2H3,(H,33,35);1-6H
• InChIKey: XASZAHUGDYBPDM-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 91197334) is benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide is CCCCCCCCCCCCOCCCN1C(CC(=O)Nc2ccccc2OC)=Nc2ccccc2S1(=O)=O.c1ccccc1.

What is the InChIKey of benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is XASZAHUGDYBPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S.C6H6/c1-3-4-5-6-7-8-9-10-11-16-23-39-24-17-22-34-30(32-27-19-13-15-21-29(27)40(34,36)37)25-31(35)33-26-18-12-14-20-28(26)38-2;1-2-4-6-5-3-1/h12-15,18-21H,3-11,16-17,22-25H2,1-2H3,(H,33,35);1-6H.

What are the key properties of benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 649.90 g/mol, XLogP of 8.77, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 91197334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).