4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate

C34H33ClN2O5S — CID 167417682

About 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate

4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate (PubChem CID 167417682) has the molecular formula C34H33ClN2O5S and a molecular weight of 617.17 g/mol. Its IUPAC name is 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate
• PubChem CID: 167417682
• Molecular Formula: C34H33ClN2O5S
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.18
• IUPAC Name: 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC(C)OS(=O)(=O)c5ccc(C)cc5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C34H33ClN2O5S/c1-21-8-14-26(15-9-21)43(39,40)42-22(2)10-11-23-12-16-27-24(18-23)20-37(30(27)38)31-33(3,4)32(34(31,5)6)41-25-13-17-29(36-7)28(35)19-25/h8-9,12-19,22,31-32H,20H2,1-6H3
• InChIKey: OYXQMCPZCOAZEB-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 77.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate?

The IUPAC name of 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate (CID 167417682) is 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate.

What is the SMILES notation for 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate?

The canonical SMILES for 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC(C)OS(=O)(=O)c5ccc(C)cc5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate?

The InChIKey is OYXQMCPZCOAZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O5S/c1-21-8-14-26(15-9-21)43(39,40)42-22(2)10-11-23-12-16-27-24(18-23)20-37(30(27)38)31-33(3,4)32(34(31,5)6)41-25-13-17-29(36-7)28(35)19-25/h8-9,12-19,22,31-32H,20H2,1-6H3.

What are the key properties of 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate?

4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate has a molecular weight of 617.17 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]but-3-yn-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 167417682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).