2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide

C20H22Cl2FNO2S — CID 162522663

About 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide

2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide (PubChem CID 162522663) has the molecular formula C20H22Cl2FNO2S and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide
• PubChem CID: 162522663
• Molecular Formula: C20H22Cl2FNO2S
• Molecular Weight: 430.37 g/mol
• Exact Mass: 429.07
• IUPAC Name: 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide
• SMILES: CCNC(=O)CSc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1F
• InChI: InChI=1S/C20H22Cl2FNO2S/c1-4-24-18(26)10-27-17-9-15(21)14(19(22)20(17)23)8-12-5-6-16(25)13(7-12)11(2)3/h5-7,9,11,25H,4,8,10H2,1-3H3,(H,24,26)
• InChIKey: VUVTWACMJFXTHV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.37
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide?

The IUPAC name of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide (CID 162522663) is 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide.

What is the SMILES notation for 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide?

The canonical SMILES for 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide is CCNC(=O)CSc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1F.

What is the InChIKey of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide?

The InChIKey is VUVTWACMJFXTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FNO2S/c1-4-24-18(26)10-27-17-9-15(21)14(19(22)20(17)23)8-12-5-6-16(25)13(7-12)11(2)3/h5-7,9,11,25H,4,8,10H2,1-3H3,(H,24,26).

What are the key properties of 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide?

2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide has a molecular weight of 430.37 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 162522663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).