1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea

C29H24BrN5O4S — CID 155536691

About 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155536691) has the molecular formula C29H24BrN5O4S and a molecular weight of 618.51 g/mol. Its IUPAC name is 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
• PubChem CID: 155536691
• Molecular Formula: C29H24BrN5O4S
• Molecular Weight: 618.51 g/mol
• Exact Mass: 617.07
• IUPAC Name: 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
• SMILES: Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1
• InChI: InChI=1S/C29H24BrN5O4S/c1-18-2-4-19(5-3-18)17-35-26-15-6-20(30)16-25(26)27(28(35)36)32-21-7-9-22(10-8-21)33-29(37)34-23-11-13-24(14-12-23)40(31,38)39/h2-16H,17H2,1H3,(H2,31,38,39)(H2,33,34,37)/b32-27-
• InChIKey: FVJCCQFNTLHMBJ-MXNGAVTRSA-N
• XLogP: 5.72
• TPSA: 133.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?

The IUPAC name of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155536691) is 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.

What is the SMILES notation for 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?

The canonical SMILES for 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1.

What is the InChIKey of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?

The InChIKey is FVJCCQFNTLHMBJ-MXNGAVTRSA-N. The full InChI is InChI=1S/C29H24BrN5O4S/c1-18-2-4-19(5-3-18)17-35-26-15-6-20(30)16-25(26)27(28(35)36)32-21-7-9-22(10-8-21)33-29(37)34-23-11-13-24(14-12-23)40(31,38)39/h2-16H,17H2,1H3,(H2,31,38,39)(H2,33,34,37)/b32-27-.

What are the key properties of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?

1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 618.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155536691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).