methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate

C28H25NO5S — CID 134963273

About methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate

methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate (PubChem CID 134963273) has the molecular formula C28H25NO5S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
• PubChem CID: 134963273
• Molecular Formula: C28H25NO5S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.15
• IUPAC Name: methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
• SMILES: COC(=O)C[C@H]1c2ccccc2[C@@H](c2c(O)ccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H25NO5S/c1-18-11-14-20(15-12-18)35(32,33)29-24(17-26(31)34-2)22-9-5-6-10-23(22)28(29)27-21-8-4-3-7-19(21)13-16-25(27)30/h3-16,24,28,30H,17H2,1-2H3/t24-,28-/m0/s1
• InChIKey: XCFQDZIZALGIOG-CUBQBAPOSA-N
• XLogP: 5.25
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?

The IUPAC name of methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate (CID 134963273) is methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?

The canonical SMILES for methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate is COC(=O)C[C@H]1c2ccccc2[C@@H](c2c(O)ccc3ccccc23)N1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?

The InChIKey is XCFQDZIZALGIOG-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H25NO5S/c1-18-11-14-20(15-12-18)35(32,33)29-24(17-26(31)34-2)22-9-5-6-10-23(22)28(29)27-21-8-4-3-7-19(21)13-16-25(27)30/h3-16,24,28,30H,17H2,1-2H3/t24-,28-/m0/s1.

What are the key properties of methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?

methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate has a molecular weight of 487.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3S)-3-(2-hydroxynaphthalen-1-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate is sourced from PubChem (CID 134963273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).