3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide

C24H21Cl3N2O5S — CID 58828158

About 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide (PubChem CID 58828158) has the molecular formula C24H21Cl3N2O5S and a molecular weight of 555.87 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide
• PubChem CID: 58828158
• Molecular Formula: C24H21Cl3N2O5S
• Molecular Weight: 555.87 g/mol
• Exact Mass: 554.02
• IUPAC Name: 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide
• SMILES: CC/C(=C(/NO)c1cc(O)c(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl)S(=O)(=O)c1cccc(C)c1
• InChI: InChI=1S/C24H21Cl3N2O5S/c1-3-22(35(33,34)15-6-4-5-13(2)9-15)23(29-32)16-11-21(30)20(12-18(16)26)28-24(31)14-7-8-17(25)19(27)10-14/h4-12,29-30,32H,3H2,1-2H3,(H,28,31)/b23-22-
• InChIKey: LWFGMBXOPLQJHG-FCQUAONHSA-N
• XLogP: 6.44
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.87
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide (CID 58828158) is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide is CC/C(=C(/NO)c1cc(O)c(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl)S(=O)(=O)c1cccc(C)c1.

What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide?

The InChIKey is LWFGMBXOPLQJHG-FCQUAONHSA-N. The full InChI is InChI=1S/C24H21Cl3N2O5S/c1-3-22(35(33,34)15-6-4-5-13(2)9-15)23(29-32)16-11-21(30)20(12-18(16)26)28-24(31)14-7-8-17(25)19(27)10-14/h4-12,29-30,32H,3H2,1-2H3,(H,28,31)/b23-22-.

What are the key properties of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide?

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide has a molecular weight of 555.87 g/mol, XLogP of 6.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[(Z)-1-(hydroxyamino)-2-(3-methylphenyl)sulfonylbut-1-enyl]phenyl]benzamide is sourced from PubChem (CID 58828158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).