ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate

C27H29ClN2O6S — CID 90802271

About ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate

ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate (PubChem CID 90802271) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
• PubChem CID: 90802271
• Molecular Formula: C27H29ClN2O6S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.14
• IUPAC Name: ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1cccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
• InChI: InChI=1S/C27H29ClN2O6S/c1-2-36-26(32)18-30-27(33)21-6-4-8-24(16-21)37(34,35)23-11-9-19(10-12-23)13-14-29-17-25(31)20-5-3-7-22(28)15-20/h3-12,15-16,25,29,31H,2,13-14,17-18H2,1H3,(H,30,33)/t25-/m0/s1
• InChIKey: ALRAMFBNTVVSKQ-VWLOTQADSA-N
• XLogP: 3.33
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate (CID 90802271) is ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate is CCOC(=O)CNC(=O)c1cccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

The InChIKey is ALRAMFBNTVVSKQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-2-36-26(32)18-30-27(33)21-6-4-8-24(16-21)37(34,35)23-11-9-19(10-12-23)13-14-29-17-25(31)20-5-3-7-22(28)15-20/h3-12,15-16,25,29,31H,2,13-14,17-18H2,1H3,(H,30,33)/t25-/m0/s1.

What are the key properties of ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate has a molecular weight of 545.06 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate is sourced from PubChem (CID 90802271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).