N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

C28H34ClN3O5S — CID 11238334

About N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 11238334) has the molecular formula C28H34ClN3O5S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• PubChem CID: 11238334
• Molecular Formula: C28H34ClN3O5S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.19
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2ccccc2Cl)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C28H34ClN3O5S/c1-28(2,31-18-26(34)21-11-12-25(33)24(15-21)32-38(3,36)37)16-20-8-6-7-19(13-20)14-27(35)30-17-22-9-4-5-10-23(22)29/h4-13,15,26,31-34H,14,16-18H2,1-3H3,(H,30,35)/t26-/m0/s1
• InChIKey: QESXLQICEILYPY-SANMLTNESA-N
• XLogP: 3.92
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 11238334) is N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2ccccc2Cl)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The InChIKey is QESXLQICEILYPY-SANMLTNESA-N. The full InChI is InChI=1S/C28H34ClN3O5S/c1-28(2,31-18-26(34)21-11-12-25(33)24(15-21)32-38(3,36)37)16-20-8-6-7-19(13-20)14-27(35)30-17-22-9-4-5-10-23(22)29/h4-13,15,26,31-34H,14,16-18H2,1-3H3,(H,30,35)/t26-/m0/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 560.12 g/mol, XLogP of 3.92, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 11238334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).