N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide

C28H31N5O4S — CID 2328577

About N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide (PubChem CID 2328577) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
• PubChem CID: 2328577
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)c1
• InChI: InChI=1S/C28H31N5O4S/c1-4-32(5-2)38(35,36)23-15-11-12-21(18-23)26-29-25(28(34)37-26)19-24-20(3)30-33(22-13-7-6-8-14-22)27(24)31-16-9-10-17-31/h6-8,11-15,18-19H,4-5,9-10,16-17H2,1-3H3/b25-19-
• InChIKey: KOOUYEMIBQOFFE-PLRJNAJWSA-N
• XLogP: 4.16
• TPSA: 97.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide (CID 2328577) is N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)c1.

What is the InChIKey of N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?

The InChIKey is KOOUYEMIBQOFFE-PLRJNAJWSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-4-32(5-2)38(35,36)23-15-11-12-21(18-23)26-29-25(28(34)37-26)19-24-20(3)30-33(22-13-7-6-8-14-22)27(24)31-16-9-10-17-31/h6-8,11-15,18-19H,4-5,9-10,16-17H2,1-3H3/b25-19-.

What are the key properties of N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide?

N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide has a molecular weight of 533.65 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[(4Z)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2328577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).