(E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide

C29H33N3O5S — CID 174675175

About (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide (PubChem CID 174675175) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
• PubChem CID: 174675175
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
• SMILES: C=CC(c1ccc(-c2ccccc2)cc1OCCCN1CCCC1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1
• InChI: InChI=1S/C29H33N3O5S/c1-2-28(38(35,36)32-19-15-23(22-32)11-14-29(33)30-34)26-13-12-25(24-9-4-3-5-10-24)21-27(26)37-20-8-18-31-16-6-7-17-31/h2-5,9-15,19,21-22,28,34H,1,6-8,16-18,20H2,(H,30,33)/b14-11+
• InChIKey: OSMHVZLJMDWZPX-SDNWHVSQSA-N
• XLogP: 4.64
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide (CID 174675175) is (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide is C=CC(c1ccc(-c2ccccc2)cc1OCCCN1CCCC1)S(=O)(=O)n1ccc(/C=C/C(=O)NO)c1.

What is the InChIKey of (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?

The InChIKey is OSMHVZLJMDWZPX-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-2-28(38(35,36)32-19-15-23(22-32)11-14-29(33)30-34)26-13-12-25(24-9-4-3-5-10-24)21-27(26)37-20-8-18-31-16-6-7-17-31/h2-5,9-15,19,21-22,28,34H,1,6-8,16-18,20H2,(H,30,33)/b14-11+.

What are the key properties of (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide?

(E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide has a molecular weight of 535.67 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 174675175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).