N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C22H28ClFN4O4S — CID 135316810

About N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316810) has the molecular formula C22H28ClFN4O4S and a molecular weight of 499.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316810
• Molecular Formula: C22H28ClFN4O4S
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN(C)CCCOc1cccc(C2CC(C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1
• InChI: InChI=1S/C22H28ClFN4O4S/c1-27(2)10-5-11-32-17-7-4-6-15(12-17)20-14-21(28(3)33(30,31)26-20)22(29)25-16-8-9-19(24)18(23)13-16/h4,6-9,12-13,20-21,26H,5,10-11,14H2,1-3H3,(H,25,29)
• InChIKey: PBCWEWXXQHECSJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316810) is N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN(C)CCCOc1cccc(C2CC(C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is PBCWEWXXQHECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O4S/c1-27(2)10-5-11-32-17-7-4-6-15(12-17)20-14-21(28(3)33(30,31)26-20)22(29)25-16-8-9-19(24)18(23)13-16/h4,6-9,12-13,20-21,26H,5,10-11,14H2,1-3H3,(H,25,29).

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 499.01 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).