N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide

C25H31N5O10S4 — CID 91613122

About N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide

N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide (PubChem CID 91613122) has the molecular formula C25H31N5O10S4 and a molecular weight of 689.82 g/mol. Its IUPAC name is N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide.

Molecular Properties

• Compound Name: N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide
• PubChem CID: 91613122
• Molecular Formula: C25H31N5O10S4
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.10
• IUPAC Name: N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide
• SMILES: CC(C)CCC1(NS(=O)(=O)CCS(N)(=O)=O)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C25H31N5O10S4/c1-15(2)10-11-25(30-43(37,38)13-12-42(26,35)36)18-7-5-4-6-17(18)22(31)21(23(25)32)24-27-19-9-8-16(28-41(3,33)34)14-20(19)44(39,40)29-24/h4-9,14-15,21,28,30H,10-13H2,1-3H3,(H,27,29)(H2,26,35,36)
• InChIKey: FCAFOVPYASPROG-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 245.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide?

The IUPAC name of N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide (CID 91613122) is N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide.

What is the SMILES notation for N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide?

The canonical SMILES for N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide is CC(C)CCC1(NS(=O)(=O)CCS(N)(=O)=O)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide?

The InChIKey is FCAFOVPYASPROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O10S4/c1-15(2)10-11-25(30-43(37,38)13-12-42(26,35)36)18-7-5-4-6-17(18)22(31)21(23(25)32)24-27-19-9-8-16(28-41(3,33)34)14-20(19)44(39,40)29-24/h4-9,14-15,21,28,30H,10-13H2,1-3H3,(H,27,29)(H2,26,35,36).

What are the key properties of N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide?

N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide has a molecular weight of 689.82 g/mol, XLogP of 0.49, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-2,4-dioxonaphthalen-1-yl]ethane-1,2-disulfonamide is sourced from PubChem (CID 91613122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).