4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

C32H28ClN5O4S2 — CID 19351426

About 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19351426) has the molecular formula C32H28ClN5O4S2 and a molecular weight of 646.19 g/mol. Its IUPAC name is 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 19351426
• Molecular Formula: C32H28ClN5O4S2
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.13
• IUPAC Name: 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3csc4ccc(Cl)cc34)n2)cc1
• InChI: InChI=1S/C32H28ClN5O4S2/c33-25-7-12-30-28(17-25)24(20-43-30)16-31-36-32(37-42-31)22-5-10-27(11-6-22)44(40,41)38-26-8-3-21(4-9-26)13-15-35-19-29(39)23-2-1-14-34-18-23/h1-12,14,17-18,20,29,35,38-39H,13,15-16,19H2
• InChIKey: QDXASGWJLCZLQK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 130.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19351426) is 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3csc4ccc(Cl)cc34)n2)cc1.

What is the InChIKey of 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is QDXASGWJLCZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O4S2/c33-25-7-12-30-28(17-25)24(20-43-30)16-31-36-32(37-42-31)22-5-10-27(11-6-22)44(40,41)38-26-8-3-21(4-9-26)13-15-35-19-29(39)23-2-1-14-34-18-23/h1-12,14,17-18,20,29,35,38-39H,13,15-16,19H2.

What are the key properties of 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 646.19 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chloro-1-benzothiophen-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19351426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).