N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide

C29H36FN5O4S — CID 10483116

About N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide

N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (PubChem CID 10483116) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
• PubChem CID: 10483116
• Molecular Formula: C29H36FN5O4S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide
• SMILES: Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
• InChI: InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1
• InChIKey: PYACADUHDHRESY-LSYYVWMOSA-N
• XLogP: 3.30
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

The IUPAC name of N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide (CID 10483116) is N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide.

What is the SMILES notation for N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

The canonical SMILES for N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1.

What is the InChIKey of N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

The InChIKey is PYACADUHDHRESY-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1.

What are the key properties of N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide?

N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide has a molecular weight of 569.70 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-aminophenyl)-2-[4-(2-fluoroethyl)piperidin-1-yl]-2-oxoethyl]-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 10483116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).