N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C26H26ClFN2O2S — CID 23098448

About N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 23098448) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• PubChem CID: 23098448
• Molecular Formula: C26H26ClFN2O2S
• Molecular Weight: 485.02 g/mol
• Exact Mass: 484.14
• IUPAC Name: N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1
• InChI: InChI=1S/C26H26ClFN2O2S/c1-26(2,3)16-23(31)29-18-9-12-20(13-10-18)33-24(17-7-5-4-6-8-17)25(32)30-19-11-14-22(28)21(27)15-19/h4-15,24H,16H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: GTXIDFQUEZLLCX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.02
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 23098448) is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1.

What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

The InChIKey is GTXIDFQUEZLLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-26(2,3)16-23(31)29-18-9-12-20(13-10-18)33-24(17-7-5-4-6-8-17)25(32)30-19-11-14-22(28)21(27)15-19/h4-15,24H,16H2,1-3H3,(H,29,31)(H,30,32).

What are the key properties of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 485.02 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23098448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).