tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate

C28H33N3O7S — CID 91470473

About tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate

tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate (PubChem CID 91470473) has the molecular formula C28H33N3O7S and a molecular weight of 555.65 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
• PubChem CID: 91470473
• Molecular Formula: C28H33N3O7S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.20
• IUPAC Name: tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
• SMILES: CC(C)(C)CCC1(O)C(=O)C(C2=NS(=O)(=O)c3cc(NC(=O)OC(C)(C)C)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C28H33N3O7S/c1-26(2,3)13-14-28(35)18-10-8-7-9-17(18)22(32)21(23(28)33)24-30-19-12-11-16(15-20(19)39(36,37)31-24)29-25(34)38-27(4,5)6/h7-12,15,21,35H,13-14H2,1-6H3,(H,29,34)(H,30,31)
• InChIKey: MQRJNBZSMXRQHT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 151.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate (CID 91470473) is tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate is CC(C)(C)CCC1(O)C(=O)C(C2=NS(=O)(=O)c3cc(NC(=O)OC(C)(C)C)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The InChIKey is MQRJNBZSMXRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7S/c1-26(2,3)13-14-28(35)18-10-8-7-9-17(18)22(32)21(23(28)33)24-30-19-12-11-16(15-20(19)39(36,37)31-24)29-25(34)38-27(4,5)6/h7-12,15,21,35H,13-14H2,1-6H3,(H,29,34)(H,30,31).

What are the key properties of tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate has a molecular weight of 555.65 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-(3,3-dimethylbutyl)-4-hydroxy-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate is sourced from PubChem (CID 91470473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).