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

C31H36ClNO9S — CID 91587853

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

2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (PubChem CID 91587853) has the molecular formula C31H36ClNO9S and a molecular weight of 634.15 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
• PubChem CID: 91587853
• Molecular Formula: C31H36ClNO9S
• Molecular Weight: 634.15 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCO)cc2)cc1)CC(O)c1cccc(Cl)c1
• InChI: InChI=1S/C31H36ClNO9S/c1-31(2,3)42-30(37)33(20-28(35)23-5-4-6-24(32)19-23)16-15-22-7-11-26(12-8-22)43(38,39)27-13-9-25(10-14-27)41-21-29(36)40-18-17-34/h4-14,19,28,34-35H,15-18,20-21H2,1-3H3
• InChIKey: FQVONFYTZYHDDN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 139.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.15
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (CID 91587853) is 2-hydroxyethyl 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 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?

The canonical SMILES for 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is CC(C)(C)OC(=O)N(CCc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCO)cc2)cc1)CC(O)c1cccc(Cl)c1.

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

The InChIKey is FQVONFYTZYHDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO9S/c1-31(2,3)42-30(37)33(20-28(35)23-5-4-6-24(32)19-23)16-15-22-7-11-26(12-8-22)43(38,39)27-13-9-25(10-14-27)41-21-29(36)40-18-17-34/h4-14,19,28,34-35H,15-18,20-21H2,1-3H3.

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

2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate has a molecular weight of 634.15 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 91587853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).