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

C36H35N5O5S — CID 70271628

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

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 70271628) has the molecular formula C36H35N5O5S and a molecular weight of 649.77 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-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-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• PubChem CID: 70271628
• Molecular Formula: C36H35N5O5S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.24
• IUPAC Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
• SMILES: CC(C)(Oc1cccc2ccccc12)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)no1
• InChI: InChI=1S/C36H35N5O5S/c1-36(2,45-33-11-5-8-26-7-3-4-10-31(26)33)35-39-34(40-46-35)27-14-18-30(19-15-27)47(43,44)41-29-16-12-25(13-17-29)20-22-38-24-32(42)28-9-6-21-37-23-28/h3-19,21,23,32,38,41-42H,20,22,24H2,1-2H3
• InChIKey: MKXNKLAQKNQJBL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	6.27
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 N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-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-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 70271628) is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-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-(2-naphthalen-1-yloxypropan-2-yl)-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-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is CC(C)(Oc1cccc2ccccc12)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)no1.

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

The InChIKey is MKXNKLAQKNQJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5S/c1-36(2,45-33-11-5-8-26-7-3-4-10-31(26)33)35-39-34(40-46-35)27-14-18-30(19-15-27)47(43,44)41-29-16-12-25(13-17-29)20-22-38-24-32(42)28-9-6-21-37-23-28/h3-19,21,23,32,38,41-42H,20,22,24H2,1-2H3.

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

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 649.77 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 70271628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).