N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide

C29H25Cl2NO6S — CID 58626381

About N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide

N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide (PubChem CID 58626381) has the molecular formula C29H25Cl2NO6S and a molecular weight of 586.49 g/mol. Its IUPAC name is N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
• PubChem CID: 58626381
• Molecular Formula: C29H25Cl2NO6S
• Molecular Weight: 586.49 g/mol
• Exact Mass: 585.08
• IUPAC Name: N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
• SMILES: CC(C)c1ccccc1Cc1cc(C(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c(O)c(O)c1O
• InChI: InChI=1S/C29H25Cl2NO6S/c1-16(2)22-6-4-3-5-17(22)13-18-14-23(27(34)28(35)26(18)33)29(36)32-25-15-21(11-12-24(25)31)39(37,38)20-9-7-19(30)8-10-20/h3-12,14-16,33-35H,13H2,1-2H3,(H,32,36)
• InChIKey: PRCQXJUFLNYVIU-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

The IUPAC name of N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide (CID 58626381) is N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide.

What is the SMILES notation for N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

The canonical SMILES for N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide is CC(C)c1ccccc1Cc1cc(C(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c(O)c(O)c1O.

What is the InChIKey of N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

The InChIKey is PRCQXJUFLNYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2NO6S/c1-16(2)22-6-4-3-5-17(22)13-18-14-23(27(34)28(35)26(18)33)29(36)32-25-15-21(11-12-24(25)31)39(37,38)20-9-7-19(30)8-10-20/h3-12,14-16,33-35H,13H2,1-2H3,(H,32,36).

What are the key properties of N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 586.49 g/mol, XLogP of 6.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(4-chlorophenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 58626381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).