(4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate

C35H40Cl2N2O9S — CID 57494298

About (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate

(4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate (PubChem CID 57494298) has the molecular formula C35H40Cl2N2O9S and a molecular weight of 735.68 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate
• PubChem CID: 57494298
• Molecular Formula: C35H40Cl2N2O9S
• Molecular Weight: 735.68 g/mol
• Exact Mass: 734.18
• IUPAC Name: (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate
• SMILES: Cc1ccc(S(=O)(=O)OC(=O)C(C)(C)Oc2cc(OC[C@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N(C)C)cc2Cl)cc1
• InChI: InChI=1S/C35H40Cl2N2O9S/c1-22-6-9-26(10-7-22)49(43,44)48-33(42)34(2,3)46-31-18-30(27(17-28(31)37)32(41)38(4)5)45-21-25(40)20-39-14-12-35(13-15-39)19-23-16-24(36)8-11-29(23)47-35/h6-11,16-18,25,40H,12-15,19-21H2,1-5H3/t25-/m1/s1
• InChIKey: SLHWIHMUMLHOIY-RUZDIDTESA-N
• XLogP: 5.30
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate?

The IUPAC name of (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate (CID 57494298) is (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate.

What is the SMILES notation for (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate?

The canonical SMILES for (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate is Cc1ccc(S(=O)(=O)OC(=O)C(C)(C)Oc2cc(OC[C@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c(C(=O)N(C)C)cc2Cl)cc1.

What is the InChIKey of (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate?

The InChIKey is SLHWIHMUMLHOIY-RUZDIDTESA-N. The full InChI is InChI=1S/C35H40Cl2N2O9S/c1-22-6-9-26(10-7-22)49(43,44)48-33(42)34(2,3)46-31-18-30(27(17-28(31)37)32(41)38(4)5)45-21-25(40)20-39-14-12-35(13-15-39)19-23-16-24(36)8-11-29(23)47-35/h6-11,16-18,25,40H,12-15,19-21H2,1-5H3/t25-/m1/s1.

What are the key properties of (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate?

(4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate has a molecular weight of 735.68 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)sulfonyl 2-[2-chloro-5-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(dimethylcarbamoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 57494298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).