6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide

C36H38ClN5O9S2 — CID 58825278

About 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide

6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide (PubChem CID 58825278) has the molecular formula C36H38ClN5O9S2 and a molecular weight of 784.31 g/mol. Its IUPAC name is 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide
• PubChem CID: 58825278
• Molecular Formula: C36H38ClN5O9S2
• Molecular Weight: 784.31 g/mol
• Exact Mass: 783.18
• IUPAC Name: 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1ccc(OC(C(=O)Nc2cc(C)c(Cl)cc2OC)C2=Nc3ccccc3S(=O)(=O)N2CCCOc2ccc(C)cc2C)nc1
• InChI: InChI=1S/C36H38ClN5O9S2/c1-6-52(45,46)41-35(43)25-13-15-32(38-21-25)51-33(36(44)40-28-19-23(3)26(37)20-30(28)49-5)34-39-27-10-7-8-11-31(27)53(47,48)42(34)16-9-17-50-29-14-12-22(2)18-24(29)4/h7-8,10-15,18-21,33H,6,9,16-17H2,1-5H3,(H,40,44)(H,41,43)
• InChIKey: IWZIIQGFLURXJX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 182.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.31
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide?

The IUPAC name of 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide (CID 58825278) is 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide.

What is the SMILES notation for 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide?

The canonical SMILES for 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide is CCS(=O)(=O)NC(=O)c1ccc(OC(C(=O)Nc2cc(C)c(Cl)cc2OC)C2=Nc3ccccc3S(=O)(=O)N2CCCOc2ccc(C)cc2C)nc1.

What is the InChIKey of 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide?

The InChIKey is IWZIIQGFLURXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O9S2/c1-6-52(45,46)41-35(43)25-13-15-32(38-21-25)51-33(36(44)40-28-19-23(3)26(37)20-30(28)49-5)34-39-27-10-7-8-11-31(27)53(47,48)42(34)16-9-17-50-29-14-12-22(2)18-24(29)4/h7-8,10-15,18-21,33H,6,9,16-17H2,1-5H3,(H,40,44)(H,41,43).

What are the key properties of 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide?

6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide has a molecular weight of 784.31 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 58825278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).