N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H23N3O6S2 — CID 53080516

About N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080516) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53080516
• Molecular Formula: C21H23N3O6S2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.10
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC(=O)N1CCOCC1
• InChI: InChI=1S/C21H23N3O6S2/c1-29-18-5-3-2-4-15(18)13-22-32(27,28)16-6-7-17-19(12-16)31-21(26)24(17)14-20(25)23-8-10-30-11-9-23/h2-7,12,22H,8-11,13-14H2,1H3
• InChIKey: QTSYVWZUGDEAKR-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 53080516) is N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC(=O)N1CCOCC1.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is QTSYVWZUGDEAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-29-18-5-3-2-4-15(18)13-22-32(27,28)16-6-7-17-19(12-16)31-21(26)24(17)14-20(25)23-8-10-30-11-9-23/h2-7,12,22H,8-11,13-14H2,1H3.

What are the key properties of N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 477.56 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).