tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate

C30H39N5O8S2 — CID 91600306

About tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate

tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate (PubChem CID 91600306) has the molecular formula C30H39N5O8S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate
• PubChem CID: 91600306
• Molecular Formula: C30H39N5O8S2
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.22
• IUPAC Name: tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate
• SMILES: CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCNC(=O)OC(C)(C)C)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C30H39N5O8S2/c1-18(2)13-14-30(6)21-10-8-7-9-20(21)25(36)24(26(30)37)27-33-22-12-11-19(17-23(22)44(39,40)35-27)34-45(41,42)32-16-15-31-28(38)43-29(3,4)5/h7-12,17-18,24,32,34H,13-16H2,1-6H3,(H,31,38)(H,33,35)
• InChIKey: QMFHQOHQHBOXDO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 189.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate (CID 91600306) is tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate.

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

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

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

The InChIKey is QMFHQOHQHBOXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O8S2/c1-18(2)13-14-30(6)21-10-8-7-9-20(21)25(36)24(26(30)37)27-33-22-12-11-19(17-23(22)44(39,40)35-27)34-45(41,42)32-16-15-31-28(38)43-29(3,4)5/h7-12,17-18,24,32,34H,13-16H2,1-6H3,(H,31,38)(H,33,35).

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

tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate has a molecular weight of 661.80 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoylamino]ethyl]carbamate is sourced from PubChem (CID 91600306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).