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

C31H31N5O4S — CID 19351495

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

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 19351495) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• PubChem CID: 19351495
• Molecular Formula: C31H31N5O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• SMILES: Cc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNCC(O)c5cccnc5)cc4)cc3)no2)cc1
• InChI: InChI=1S/C31H31N5O4S/c1-22-4-6-24(7-5-22)19-30-34-31(35-40-30)25-10-14-28(15-11-25)41(38,39)36-27-12-8-23(9-13-27)16-18-33-21-29(37)26-3-2-17-32-20-26/h2-15,17,20,29,33,36-37H,16,18-19,21H2,1H3
• InChIKey: ASQDPWUKCWRWSS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 130.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 19351495) is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

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

The canonical SMILES for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is Cc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNCC(O)c5cccnc5)cc4)cc3)no2)cc1.

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

The InChIKey is ASQDPWUKCWRWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-22-4-6-24(7-5-22)19-30-34-31(35-40-30)25-10-14-28(15-11-25)41(38,39)36-27-12-8-23(9-13-27)16-18-33-21-29(37)26-3-2-17-32-20-26/h2-15,17,20,29,33,36-37H,16,18-19,21H2,1H3.

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

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 569.69 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19351495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).