N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H22ClN3O6S2 — CID 53081139

About N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 53081139) has the molecular formula C21H22ClN3O6S2 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53081139
• Molecular Formula: C21H22ClN3O6S2
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.06
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H22ClN3O6S2/c1-30-18-5-2-14(22)12-16(18)23-33(28,29)15-3-4-17-19(13-15)32-21(27)25(17)7-6-20(26)24-8-10-31-11-9-24/h2-5,12-13,23H,6-11H2,1H3
• InChIKey: XLEJOBBRCIGEDD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 53081139) is N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is XLEJOBBRCIGEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S2/c1-30-18-5-2-14(22)12-16(18)23-33(28,29)15-3-4-17-19(13-15)32-21(27)25(17)7-6-20(26)24-8-10-31-11-9-24/h2-5,12-13,23H,6-11H2,1H3.

What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 512.01 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53081139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).