3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C26H26ClN3O4S2 — CID 100753516

About 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753516) has the molecular formula C26H26ClN3O4S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100753516
• Molecular Formula: C26H26ClN3O4S2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.11
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H26ClN3O4S2/c27-22-7-5-19(6-8-22)17-30-24-10-9-23(15-25(24)35-26(30)31)36(32,33)28-16-20-3-1-2-4-21(20)18-29-11-13-34-14-12-29/h1-10,15,28H,11-14,16-18H2
• InChIKey: QMDAAVYGPSSFMY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753516) is 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)ccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is QMDAAVYGPSSFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S2/c27-22-7-5-19(6-8-22)17-30-24-10-9-23(15-25(24)35-26(30)31)36(32,33)28-16-20-3-1-2-4-21(20)18-29-11-13-34-14-12-29/h1-10,15,28H,11-14,16-18H2.

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

3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 544.10 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).