2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate

C29H35N5O9S2 — CID 11285283

About 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate

2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate (PubChem CID 11285283) has the molecular formula C29H35N5O9S2 and a molecular weight of 661.76 g/mol. Its IUPAC name is 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 11285283
• Molecular Formula: C29H35N5O9S2
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.19
• IUPAC Name: 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate
• SMILES: CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCOC(=O)N4CC(O)C4)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C29H35N5O9S2/c1-17(2)10-11-29(3)21-7-5-4-6-20(21)25(36)24(26(29)37)27-31-22-9-8-18(14-23(22)44(39,40)33-27)32-45(41,42)30-12-13-43-28(38)34-15-19(35)16-34/h4-9,14,17,19,24,30,32,35H,10-13,15-16H2,1-3H3,(H,31,33)
• InChIKey: XRDRUYHLZQZEES-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 200.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate (CID 11285283) is 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate is CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCOC(=O)N4CC(O)C4)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate?

The InChIKey is XRDRUYHLZQZEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O9S2/c1-17(2)10-11-29(3)21-7-5-4-6-20(21)25(36)24(26(29)37)27-31-22-9-8-18(14-23(22)44(39,40)33-27)32-45(41,42)30-12-13-43-28(38)34-15-19(35)16-34/h4-9,14,17,19,24,30,32,35H,10-13,15-16H2,1-3H3,(H,31,33).

What are the key properties of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate?

2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate has a molecular weight of 661.76 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 11285283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).