methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H36ClNO7S — CID 141472801

About methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 141472801) has the molecular formula C31H36ClNO7S and a molecular weight of 602.15 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 141472801
• Molecular Formula: C31H36ClNO7S
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.19
• IUPAC Name: methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OCCNS(=O)(=O)CCCCl)cc4C)c3)ccc21
• InChI: InChI=1S/C31H36ClNO7S/c1-21-14-27(38-12-11-33-41(35,36)13-5-10-32)15-22(2)31(21)24-7-4-6-23(16-24)19-39-26-8-9-28-25(17-30(34)37-3)20-40-29(28)18-26/h4,6-9,14-16,18,25,33H,5,10-13,17,19-20H2,1-3H3/t25-/m1/s1
• InChIKey: GKNYPIGQJRJNIG-RUZDIDTESA-N
• XLogP: 5.52
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 141472801) is methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OCCNS(=O)(=O)CCCCl)cc4C)c3)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is GKNYPIGQJRJNIG-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36ClNO7S/c1-21-14-27(38-12-11-33-41(35,36)13-5-10-32)15-22(2)31(21)24-7-4-6-23(16-24)19-39-26-8-9-28-25(17-30(34)37-3)20-40-29(28)18-26/h4,6-9,14-16,18,25,33H,5,10-13,17,19-20H2,1-3H3/t25-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 602.15 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 141472801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).