2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide

C27H20Cl2N4O5S — CID 123752479

About 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide (PubChem CID 123752479) has the molecular formula C27H20Cl2N4O5S and a molecular weight of 583.45 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
• PubChem CID: 123752479
• Molecular Formula: C27H20Cl2N4O5S
• Molecular Weight: 583.45 g/mol
• Exact Mass: 582.05
• IUPAC Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
• SMILES: O=C(C=Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)cc1)NO
• InChI: InChI=1S/C27H20Cl2N4O5S/c28-23-12-8-18(15-22(23)25-3-1-2-14-30-25)31-27(35)21-11-7-19(16-24(21)29)33-39(37,38)20-9-4-17(5-10-20)6-13-26(34)32-36/h1-16,33,36H,(H,31,35)(H,32,34)
• InChIKey: BTDLNUUPYDADHK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.45
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?

The IUPAC name of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide (CID 123752479) is 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide.

What is the SMILES notation for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?

The canonical SMILES for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide is O=C(C=Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)cc1)NO.

What is the InChIKey of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?

The InChIKey is BTDLNUUPYDADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O5S/c28-23-12-8-18(15-22(23)25-3-1-2-14-30-25)31-27(35)21-11-7-19(16-24(21)29)33-39(37,38)20-9-4-17(5-10-20)6-13-26(34)32-36/h1-16,33,36H,(H,31,35)(H,32,34).

What are the key properties of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide?

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide has a molecular weight of 583.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 123752479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).