propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate

C32H38ClNO8S — CID 91231890

About propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate

propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (PubChem CID 91231890) has the molecular formula C32H38ClNO8S and a molecular weight of 632.17 g/mol. Its IUPAC name is propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

• Compound Name: propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
• PubChem CID: 91231890
• Molecular Formula: C32H38ClNO8S
• Molecular Weight: 632.17 g/mol
• Exact Mass: 631.20
• IUPAC Name: propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
• SMILES: CCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H38ClNO8S/c1-5-19-40-30(36)22-41-26-11-15-28(16-12-26)43(38,39)27-13-9-23(10-14-27)17-18-34(31(37)42-32(2,3)4)21-29(35)24-7-6-8-25(33)20-24/h6-16,20,29,35H,5,17-19,21-22H2,1-4H3
• InChIKey: WCKISFRYXGWZKO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.17
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The IUPAC name of propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (CID 91231890) is propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

What is the SMILES notation for propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The canonical SMILES for propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is CCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The InChIKey is WCKISFRYXGWZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClNO8S/c1-5-19-40-30(36)22-41-26-11-15-28(16-12-26)43(38,39)27-13-9-23(10-14-27)17-18-34(31(37)42-32(2,3)4)21-29(35)24-7-6-8-25(33)20-24/h6-16,20,29,35H,5,17-19,21-22H2,1-4H3.

What are the key properties of propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate has a molecular weight of 632.17 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 91231890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).