tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate

C28H33N3O6S — CID 135869452

About tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate

tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate (PubChem CID 135869452) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
• PubChem CID: 135869452
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
• SMILES: CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NC(=O)OC(C)(C)C)ccc3N2)=C(O)c2ccccc21
• InChI: InChI=1S/C28H33N3O6S/c1-16(2)13-14-28(6)19-10-8-7-9-18(19)23(32)22(24(28)33)25-30-20-12-11-17(15-21(20)38(35,36)31-25)29-26(34)37-27(3,4)5/h7-12,15-16,32H,13-14H2,1-6H3,(H,29,34)(H,30,31)/t28-/m1/s1
• InChIKey: RMKCRIDDKIMULF-MUUNZHRXSA-N
• XLogP: 5.79
• TPSA: 134.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate (CID 135869452) is tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate is CC(C)CC[C@@]1(C)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-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate?

The InChIKey is RMKCRIDDKIMULF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-16(2)13-14-28(6)19-10-8-7-9-18(19)23(32)22(24(28)33)25-30-20-12-11-17(15-21(20)38(35,36)31-25)29-26(34)37-27(3,4)5/h7-12,15-16,32H,13-14H2,1-6H3,(H,29,34)(H,30,31)/t28-/m1/s1.

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

tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate has a molecular weight of 539.65 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate is sourced from PubChem (CID 135869452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).