(E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide

C24H23ClN4O5S — CID 15343368

About (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide (PubChem CID 15343368) has the molecular formula C24H23ClN4O5S and a molecular weight of 514.99 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide
• PubChem CID: 15343368
• Molecular Formula: C24H23ClN4O5S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.11
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide
• SMILES: NNC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H23ClN4O5S/c25-18-6-1-16(2-7-18)5-14-23(31)27-19-8-12-21(13-9-19)35(33,34)29-22(24(32)28-26)15-17-3-10-20(30)11-4-17/h1-14,22,29-30H,15,26H2,(H,27,31)(H,28,32)/b14-5+/t22-/m0/s1
• InChIKey: HBAKJNGLVOEJNM-PXQQDMIFSA-N
• XLogP: 2.58
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide (CID 15343368) is (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide is NNC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide?

The InChIKey is HBAKJNGLVOEJNM-PXQQDMIFSA-N. The full InChI is InChI=1S/C24H23ClN4O5S/c25-18-6-1-16(2-7-18)5-14-23(31)27-19-8-12-21(13-9-19)35(33,34)29-22(24(32)28-26)15-17-3-10-20(30)11-4-17/h1-14,22,29-30H,15,26H2,(H,27,31)(H,28,32)/b14-5+/t22-/m0/s1.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 514.99 g/mol, XLogP of 2.58, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 15343368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).