N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide

C29H35N3O7S — CID 22182063

About N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide

N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide (PubChem CID 22182063) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
• PubChem CID: 22182063
• Molecular Formula: C29H35N3O7S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
• SMILES: CS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)NCc4ccccc4)cc3C2)ccc1O
• InChI: InChI=1S/C29H35N3O7S/c1-40(36,37)32-27-15-26(11-12-28(27)34)38-18-24(33)17-30-23-9-7-21-8-10-25(14-22(21)13-23)39-19-29(35)31-16-20-5-3-2-4-6-20/h2-6,8,10-12,14-15,23-24,30,32-34H,7,9,13,16-19H2,1H3,(H,31,35)
• InChIKey: ZCWSQZUVFPNQBG-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide?

The IUPAC name of N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide (CID 22182063) is N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide.

What is the SMILES notation for N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide?

The canonical SMILES for N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide is CS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)NCc4ccccc4)cc3C2)ccc1O.

What is the InChIKey of N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide?

The InChIKey is ZCWSQZUVFPNQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-40(36,37)32-27-15-26(11-12-28(27)34)38-18-24(33)17-30-23-9-7-21-8-10-25(14-22(21)13-23)39-19-29(35)31-16-20-5-3-2-4-6-20/h2-6,8,10-12,14-15,23-24,30,32-34H,7,9,13,16-19H2,1H3,(H,31,35).

What are the key properties of N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide?

N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide has a molecular weight of 569.68 g/mol, XLogP of 2.35, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide is sourced from PubChem (CID 22182063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).