N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide

C33H37N5O4S — CID 15523861

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide (PubChem CID 15523861) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide
• PubChem CID: 15523861
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide
• SMILES: O=C1N(CCCc2ccccc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
• InChI: InChI=1S/C33H37N5O4S/c39-32(28-9-4-19-34-24-28)25-35-20-18-27-10-12-29(13-11-27)36-43(41,42)31-16-14-30(15-17-31)38-23-22-37(33(38)40)21-5-8-26-6-2-1-3-7-26/h1-4,6-7,9-17,19,24,32,35-36,39H,5,8,18,20-23,25H2/t32-/m0/s1
• InChIKey: KVUTWAGBLCNQDK-YTTGMZPUSA-N
• XLogP: 4.62
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide?

The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide (CID 15523861) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide?

The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide is O=C1N(CCCc2ccccc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1.

What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide?

The InChIKey is KVUTWAGBLCNQDK-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H37N5O4S/c39-32(28-9-4-19-34-24-28)25-35-20-18-27-10-12-29(13-11-27)36-43(41,42)31-16-14-30(15-17-31)38-23-22-37(33(38)40)21-5-8-26-6-2-1-3-7-26/h1-4,6-7,9-17,19,24,32,35-36,39H,5,8,18,20-23,25H2/t32-/m0/s1.

What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide?

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide has a molecular weight of 599.76 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 15523861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).