2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide

C48H52F2N4O9S2 — CID 158168340

About 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide (PubChem CID 158168340) has the molecular formula C48H52F2N4O9S2 and a molecular weight of 931.09 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide
• PubChem CID: 158168340
• Molecular Formula: C48H52F2N4O9S2
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.31
• IUPAC Name: 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide
• SMILES: COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C)cc2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.Cc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C24H25FN2O4S.C17H18FNO3.C7H9NO2S/c1-15(2)20-12-18(25)13-21(17-9-10-26-24(11-17)31-4)22(20)14-23(28)27-32(29,30)19-7-5-16(3)6-8-19;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13,15H,14H2,1-4H3,(H,27,28);4-8,10H,9H2,1-3H3,(H,20,21);2-5H,1H3,(H2,8,9,10)
• InChIKey: FXCYMBVJADYROC-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 204.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide?

The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide (CID 158168340) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide.

What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide?

The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C)cc2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.Cc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide?

The InChIKey is FXCYMBVJADYROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S.C17H18FNO3.C7H9NO2S/c1-15(2)20-12-18(25)13-21(17-9-10-26-24(11-17)31-4)22(20)14-23(28)27-32(29,30)19-7-5-16(3)6-8-19;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13,15H,14H2,1-4H3,(H,27,28);4-8,10H,9H2,1-3H3,(H,20,21);2-5H,1H3,(H2,8,9,10).

What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide?

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide has a molecular weight of 931.09 g/mol, XLogP of 8.66, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-methylphenyl)sulfonylacetamide;4-methylbenzenesulfonamide is sourced from PubChem (CID 158168340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).