4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

C27H32N2O6S — CID 69103271

About 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 69103271) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
• PubChem CID: 69103271
• Molecular Formula: C27H32N2O6S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
• SMILES: CC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3cccc(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
• InChI: InChI=1S/C27H32N2O6S/c1-18(2)35-26-16-21(11-12-24(26)27(31)32)20-9-7-19(8-10-20)13-14-28-17-25(30)22-5-4-6-23(15-22)29-36(3,33)34/h4-12,15-16,18,25,28-30H,13-14,17H2,1-3H3,(H,31,32)/t25-/m1/s1
• InChIKey: XJQYLEOYVGHTNH-RUZDIDTESA-N
• XLogP: 4.08
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 69103271) is 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3cccc(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

The InChIKey is XJQYLEOYVGHTNH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-18(2)35-26-16-21(11-12-24(26)27(31)32)20-9-7-19(8-10-20)13-14-28-17-25(30)22-5-4-6-23(15-22)29-36(3,33)34/h4-12,15-16,18,25,28-30H,13-14,17H2,1-3H3,(H,31,32)/t25-/m1/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 512.63 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 69103271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).