bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium

C48H40Br2N8O11PS2+ — CID 175018714

About bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium

bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium (PubChem CID 175018714) has the molecular formula C48H40Br2N8O11PS2+ and a molecular weight of 1159.81 g/mol. Its IUPAC name is bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
• PubChem CID: 175018714
• Molecular Formula: C48H40Br2N8O11PS2+
• Molecular Weight: 1159.81 g/mol
• Exact Mass: 1157.04
• IUPAC Name: bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium
• SMILES: COc1ccc(-c2cc(C(=O)NC(O[P+](=O)OC(NC(=O)c3cc(-c4ccc(OC)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c3ccc(Br)cc3)c3ccc(Br)cc3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C48H39Br2N8O11PS2/c1-66-37-19-7-29(8-20-37)43-27-41(55-57(43)35-15-23-39(24-16-35)71(51,62)63)45(59)53-47(31-3-11-33(49)12-4-31)68-70(61)69-48(32-5-13-34(50)14-6-32)54-46(60)42-28-44(30-9-21-38(67-2)22-10-30)58(56-42)36-17-25-40(26-18-36)72(52,64)65/h3-28,47-48H,1-2H3,(H5-,51,52,53,54,59,60,62,63,64,65)/p+1
• InChIKey: GPYYRFRANSLNDN-UHFFFAOYSA-O
• XLogP: 8.48
• TPSA: 268.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

The IUPAC name of bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium (CID 175018714) is bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium.

What is the SMILES notation for bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

The canonical SMILES for bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium is COc1ccc(-c2cc(C(=O)NC(O[P+](=O)OC(NC(=O)c3cc(-c4ccc(OC)cc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c3ccc(Br)cc3)c3ccc(Br)cc3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.

What is the InChIKey of bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

The InChIKey is GPYYRFRANSLNDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H39Br2N8O11PS2/c1-66-37-19-7-29(8-20-37)43-27-41(55-57(43)35-15-23-39(24-16-35)71(51,62)63)45(59)53-47(31-3-11-33(49)12-4-31)68-70(61)69-48(32-5-13-34(50)14-6-32)54-46(60)42-28-44(30-9-21-38(67-2)22-10-30)58(56-42)36-17-25-40(26-18-36)72(52,64)65/h3-28,47-48H,1-2H3,(H5-,51,52,53,54,59,60,62,63,64,65)/p+1.

What are the key properties of bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium?

bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium has a molecular weight of 1159.81 g/mol, XLogP of 8.48, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4-bromophenyl)-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]methoxy]-oxophosphanium is sourced from PubChem (CID 175018714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).