3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide

C25H22ClF2NO5S — CID 158372237

About 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide

3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide (PubChem CID 158372237) has the molecular formula C25H22ClF2NO5S and a molecular weight of 521.97 g/mol. Its IUPAC name is 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide
• PubChem CID: 158372237
• Molecular Formula: C25H22ClF2NO5S
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.09
• IUPAC Name: 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide
• SMILES: CC(=O)CCCNC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1
• InChI: InChI=1S/C25H22ClF2NO5S/c1-15(30)6-5-9-29-25(32)17-11-20(26)24(31)23(12-17)35(33,34)14-18-10-19(22(28)13-21(18)27)16-7-3-2-4-8-16/h2-4,7-8,10-13,31H,5-6,9,14H2,1H3,(H,29,32)
• InChIKey: GUTHAEORZNRQFD-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide?

The IUPAC name of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide (CID 158372237) is 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide.

What is the SMILES notation for 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide?

The canonical SMILES for 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide is CC(=O)CCCNC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)c1.

What is the InChIKey of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide?

The InChIKey is GUTHAEORZNRQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO5S/c1-15(30)6-5-9-29-25(32)17-11-20(26)24(31)23(12-17)35(33,34)14-18-10-19(22(28)13-21(18)27)16-7-3-2-4-8-16/h2-4,7-8,10-13,31H,5-6,9,14H2,1H3,(H,29,32).

What are the key properties of 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide?

3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide has a molecular weight of 521.97 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide is sourced from PubChem (CID 158372237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).