N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C17H17BrN4O4S — CID 55383125

About N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 55383125) has the molecular formula C17H17BrN4O4S and a molecular weight of 453.32 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
• PubChem CID: 55383125
• Molecular Formula: C17H17BrN4O4S
• Molecular Weight: 453.32 g/mol
• Exact Mass: 452.02
• IUPAC Name: N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
• SMILES: CN(CC(=O)Nc1ccccc1Br)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12
• InChI: InChI=1S/C17H17BrN4O4S/c1-21(11-15(23)19-14-7-3-2-6-13(14)18)17(24)12-5-4-8-22-9-10-27(25,26)20-16(12)22/h2-8H,9-11H2,1H3,(H,19,23)
• InChIKey: ZSEBNLRAZSTBEZ-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.32
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?

The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 55383125) is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?

The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is CN(CC(=O)Nc1ccccc1Br)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12.

What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?

The InChIKey is ZSEBNLRAZSTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4S/c1-21(11-15(23)19-14-7-3-2-6-13(14)18)17(24)12-5-4-8-22-9-10-27(25,26)20-16(12)22/h2-8H,9-11H2,1H3,(H,19,23).

What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 453.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 55383125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).