2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid

C33H32ClN3O7S — CID 155375122

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid (PubChem CID 155375122) has the molecular formula C33H32ClN3O7S and a molecular weight of 650.15 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid
• PubChem CID: 155375122
• Molecular Formula: C33H32ClN3O7S
• Molecular Weight: 650.15 g/mol
• Exact Mass: 649.16
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H32ClN3O7S/c1-22-26(4-3-5-28(22)25-6-7-30-33(14-25)42-10-9-41-30)21-44-32-15-31(43-20-24-12-23(16-35)17-36-18-24)27(13-29(32)34)19-37(2)8-11-45(38,39)40/h3-7,12-15,17-18H,8-11,19-21H2,1-2H3,(H,38,39,40)
• InChIKey: ZMXJBKIIOQDTQI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.15
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid (CID 155375122) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid?

The InChIKey is ZMXJBKIIOQDTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O7S/c1-22-26(4-3-5-28(22)25-6-7-30-33(14-25)42-10-9-41-30)21-44-32-15-31(43-20-24-12-23(16-35)17-36-18-24)27(13-29(32)34)19-37(2)8-11-45(38,39)40/h3-7,12-15,17-18H,8-11,19-21H2,1-2H3,(H,38,39,40).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid has a molecular weight of 650.15 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl-methylamino]ethanesulfonic acid is sourced from PubChem (CID 155375122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).