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

C31H36ClNO7S — CID 91274737

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

[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate (PubChem CID 91274737) has the molecular formula C31H36ClNO7S and a molecular weight of 602.15 g/mol. Its IUPAC name is [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
• PubChem CID: 91274737
• Molecular Formula: C31H36ClNO7S
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.19
• IUPAC Name: [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H36ClNO7S/c1-5-7-29(35)39-25-12-16-27(17-13-25)41(37,38)26-14-10-22(11-15-26)18-19-33(30(36)40-31(2,3)4)21-28(34)23-8-6-9-24(32)20-23/h6,8-17,20,28,34H,5,7,18-19,21H2,1-4H3
• InChIKey: KUFMAPFAKCLAAR-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	6.39
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 [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate?

The IUPAC name of [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate (CID 91274737) is [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate.

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

The canonical SMILES for [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate is CCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1.

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

The InChIKey is KUFMAPFAKCLAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO7S/c1-5-7-29(35)39-25-12-16-27(17-13-25)41(37,38)26-14-10-22(11-15-26)18-19-33(30(36)40-31(2,3)4)21-28(34)23-8-6-9-24(32)20-23/h6,8-17,20,28,34H,5,7,18-19,21H2,1-4H3.

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

[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate has a molecular weight of 602.15 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate is sourced from PubChem (CID 91274737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).