[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid

C31H32BN5O7S — CID 140751938

About [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid

[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid (PubChem CID 140751938) has the molecular formula C31H32BN5O7S and a molecular weight of 629.50 g/mol. Its IUPAC name is [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid
• PubChem CID: 140751938
• Molecular Formula: C31H32BN5O7S
• Molecular Weight: 629.50 g/mol
• Exact Mass: 629.21
• IUPAC Name: [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(B(O)O)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C31H32BN5O7S/c1-42-25-13-7-22(8-14-25)19-36(20-23-9-15-26(43-2)16-10-23)45(40,41)29-6-4-5-28(32(38)39)30(29)31-33-35-37(34-31)21-24-11-17-27(44-3)18-12-24/h4-18,38-39H,19-21H2,1-3H3
• InChIKey: JPQKAVUHAJAZEK-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 149.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid?

The IUPAC name of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid (CID 140751938) is [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid?

The canonical SMILES for [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(B(O)O)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid?

The InChIKey is JPQKAVUHAJAZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BN5O7S/c1-42-25-13-7-22(8-14-25)19-36(20-23-9-15-26(43-2)16-10-23)45(40,41)29-6-4-5-28(32(38)39)30(29)31-33-35-37(34-31)21-24-11-17-27(44-3)18-12-24/h4-18,38-39H,19-21H2,1-3H3.

What are the key properties of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid?

[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid has a molecular weight of 629.50 g/mol, XLogP of 2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid is sourced from PubChem (CID 140751938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).