3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C23H17ClN4O4S2 — CID 100744013

About 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100744013) has the molecular formula C23H17ClN4O4S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100744013
• Molecular Formula: C23H17ClN4O4S2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.04
• IUPAC Name: 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)ccc2n1Cc1ccccc1
• InChI: InChI=1S/C23H17ClN4O4S2/c24-17-8-4-7-16(11-17)22-26-21(32-27-22)13-25-34(30,31)18-9-10-19-20(12-18)33-23(29)28(19)14-15-5-2-1-3-6-15/h1-12,25H,13-14H2
• InChIKey: APDQSPHRICAIIY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 107.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100744013) is 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Cl)c4)no3)ccc2n1Cc1ccccc1.

What is the InChIKey of 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is APDQSPHRICAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S2/c24-17-8-4-7-16(11-17)22-26-21(32-27-22)13-25-34(30,31)18-9-10-19-20(12-18)33-23(29)28(19)14-15-5-2-1-3-6-15/h1-12,25H,13-14H2.

What are the key properties of 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 513.00 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100744013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).