ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate

C28H42N4O8S2 — CID 70129562

About ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate

ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate (PubChem CID 70129562) has the molecular formula C28H42N4O8S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate
• PubChem CID: 70129562
• Molecular Formula: C28H42N4O8S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.24
• IUPAC Name: ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate
• SMILES: CCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(N2CCC(NCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
• InChI: InChI=1S/C28H42N4O8S2/c1-5-40-28(35)19-32(18-20(2)3)42(38,39)24-9-7-23(8-10-24)31-14-12-22(13-15-31)29-17-27(34)21-6-11-26(33)25(16-21)30-41(4,36)37/h6-11,16,20,22,27,29-30,33-34H,5,12-15,17-19H2,1-4H3
• InChIKey: PFXVPUFHMOJMQP-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate?

The IUPAC name of ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate (CID 70129562) is ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate.

What is the SMILES notation for ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate?

The canonical SMILES for ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(N2CCC(NCC(O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.

What is the InChIKey of ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate?

The InChIKey is PFXVPUFHMOJMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O8S2/c1-5-40-28(35)19-32(18-20(2)3)42(38,39)24-9-7-23(8-10-24)31-14-12-22(13-15-31)29-17-27(34)21-6-11-26(33)25(16-21)30-41(4,36)37/h6-11,16,20,22,27,29-30,33-34H,5,12-15,17-19H2,1-4H3.

What are the key properties of ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate?

ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate has a molecular weight of 626.80 g/mol, XLogP of 2.27, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 70129562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).