4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide

C30H39N3O5S — CID 11606449

About 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide (PubChem CID 11606449) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide
• PubChem CID: 11606449
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide
• SMILES: CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(=O)(=O)CCCO
• InChI: InChI=1S/C30H39N3O5S/c1-21(2)18-26-19-25(10-13-28(26)30(36)33-39(37,38)17-3-16-34)23-6-4-22(5-7-23)14-15-32-20-29(35)24-8-11-27(31)12-9-24/h4-13,19,21,29,32,34-35H,3,14-18,20,31H2,1-2H3,(H,33,36)/t29-/m0/s1
• InChIKey: ISBQNGDUOFPRSE-LJAQVGFWSA-N
• XLogP: 3.44
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide?

The IUPAC name of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide (CID 11606449) is 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide is CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(=O)(=O)CCCO.

What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide?

The InChIKey is ISBQNGDUOFPRSE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-21(2)18-26-19-25(10-13-28(26)30(36)33-39(37,38)17-3-16-34)23-6-4-22(5-7-23)14-15-32-20-29(35)24-8-11-27(31)12-9-24/h4-13,19,21,29,32,34-35H,3,14-18,20,31H2,1-2H3,(H,33,36)/t29-/m0/s1.

What are the key properties of 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide?

4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide has a molecular weight of 553.73 g/mol, XLogP of 3.44, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide is sourced from PubChem (CID 11606449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).