2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

C29H28Cl3N5O8S2 — CID 20601235

About 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601235) has the molecular formula C29H28Cl3N5O8S2 and a molecular weight of 745.06 g/mol. Its IUPAC name is 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 20601235
• Molecular Formula: C29H28Cl3N5O8S2
• Molecular Weight: 745.06 g/mol
• Exact Mass: 743.04
• IUPAC Name: 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• SMILES: Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CNS(=O)(=O)c4cc(S(N)(=O)=O)c(Cl)cc43)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C29H28Cl3N5O8S2/c1-17-2-6-20(7-3-17)36-15-29(12-27(39)40,14-35(28(36)41)13-18-4-5-19(30)8-21(18)31)11-26(38)37-16-34-47(44,45)25-10-24(46(33,42)43)22(32)9-23(25)37/h2-10,34H,11-16H2,1H3,(H,39,40)(H2,33,42,43)
• InChIKey: ASWWGBIRNOXLJP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 187.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.06
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The IUPAC name of 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601235) is 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CNS(=O)(=O)c4cc(S(N)(=O)=O)c(Cl)cc43)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The InChIKey is ASWWGBIRNOXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl3N5O8S2/c1-17-2-6-20(7-3-17)36-15-29(12-27(39)40,14-35(28(36)41)13-18-4-5-19(30)8-21(18)31)11-26(38)37-16-34-47(44,45)25-10-24(46(33,42)43)22(32)9-23(25)37/h2-10,34H,11-16H2,1H3,(H,39,40)(H2,33,42,43).

What are the key properties of 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 745.06 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).