4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide

C22H24ClN3O3S — CID 50777153

About 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide

4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50777153) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 50777153
• Molecular Formula: C22H24ClN3O3S
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.12
• IUPAC Name: 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCc1cccc(Cl)c1)C(=O)CS2
• InChI: InChI=1S/C22H24ClN3O3S/c1-3-25(4-2)22(29)16-8-9-19-18(11-16)26(21(28)14-30-19)13-20(27)24-12-15-6-5-7-17(23)10-15/h5-11H,3-4,12-14H2,1-2H3,(H,24,27)
• InChIKey: KETWXDOUULGCFB-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50777153) is 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCc1cccc(Cl)c1)C(=O)CS2.

What is the InChIKey of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is KETWXDOUULGCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-3-25(4-2)22(29)16-8-9-19-18(11-16)26(21(28)14-30-19)13-20(27)24-12-15-6-5-7-17(23)10-15/h5-11H,3-4,12-14H2,1-2H3,(H,24,27).

What are the key properties of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide?

4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50777153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).