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

C30H34ClNO7S — CID 91265048

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

[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate (PubChem CID 91265048) has the molecular formula C30H34ClNO7S and a molecular weight of 588.12 g/mol. Its IUPAC name is [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate.

Molecular Properties

• Compound Name: [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate
• PubChem CID: 91265048
• Molecular Formula: C30H34ClNO7S
• Molecular Weight: 588.12 g/mol
• Exact Mass: 587.17
• IUPAC Name: [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate
• SMILES: CCC(=O)Oc1cccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H34ClNO7S/c1-5-28(34)38-24-10-7-11-26(19-24)40(36,37)25-14-12-21(13-15-25)16-17-32(29(35)39-30(2,3)4)20-27(33)22-8-6-9-23(31)18-22/h6-15,18-19,27,33H,5,16-17,20H2,1-4H3
• InChIKey: OIHHBSUMKCTVRP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.12
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate (CID 91265048) is [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate.

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

The canonical SMILES for [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate is CCC(=O)Oc1cccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)c1.

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

The InChIKey is OIHHBSUMKCTVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO7S/c1-5-28(34)38-24-10-7-11-26(19-24)40(36,37)25-14-12-21(13-15-25)16-17-32(29(35)39-30(2,3)4)20-27(33)22-8-6-9-23(31)18-22/h6-15,18-19,27,33H,5,16-17,20H2,1-4H3.

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

[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate has a molecular weight of 588.12 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate is sourced from PubChem (CID 91265048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).