[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate

C33H34N4O5S — CID 134304852

About [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate

[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate (PubChem CID 134304852) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate
• PubChem CID: 134304852
• Molecular Formula: C33H34N4O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.22
• IUPAC Name: [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1
• InChI: InChI=1S/C33H34N4O5S/c1-23(38)42-35-32(34)29-13-7-8-24(20-29)21-31(33(39)37-18-16-27(17-19-37)25-9-3-2-4-10-25)36-43(40,41)30-15-14-26-11-5-6-12-28(26)22-30/h2-15,20,22,27,31,36H,16-19,21H2,1H3,(H2,34,35)/t31-/m0/s1
• InChIKey: DGPIIHBQMXEJLE-HKBQPEDESA-N
• XLogP: 4.32
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate?

The IUPAC name of [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate (CID 134304852) is [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate.

What is the SMILES notation for [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate?

The canonical SMILES for [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1.

What is the InChIKey of [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate?

The InChIKey is DGPIIHBQMXEJLE-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-23(38)42-35-32(34)29-13-7-8-24(20-29)21-31(33(39)37-18-16-27(17-19-37)25-9-3-2-4-10-25)36-43(40,41)30-15-14-26-11-5-6-12-28(26)22-30/h2-15,20,22,27,31,36H,16-19,21H2,1H3,(H2,34,35)/t31-/m0/s1.

What are the key properties of [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate?

[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate has a molecular weight of 598.73 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 134304852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).