3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea

C30H30N6O6S — CID 142047469

About 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea

3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea (PubChem CID 142047469) has the molecular formula C30H30N6O6S and a molecular weight of 602.67 g/mol. Its IUPAC name is 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea
• PubChem CID: 142047469
• Molecular Formula: C30H30N6O6S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.19
• IUPAC Name: 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea
• SMILES: COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(N)(=O)=O.Nc1ccc(CCC(=O)O)cc1
• InChI: InChI=1S/C21H19N5O4S.C9H11NO2/c1-30-18-10-9-14(12-19(18)31(22,28)29)13-5-4-6-15(11-13)23-21(27)26-20-24-16-7-2-3-8-17(16)25-20;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-12H,1H3,(H2,22,28,29)(H3,23,24,25,26,27);1-2,4-5H,3,6,10H2,(H,11,12)
• InChIKey: KOCUIPFPGCGBPH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 202.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea?

The IUPAC name of 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea (CID 142047469) is 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea.

What is the SMILES notation for 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea?

The canonical SMILES for 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea is COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(N)(=O)=O.Nc1ccc(CCC(=O)O)cc1.

What is the InChIKey of 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea?

The InChIKey is KOCUIPFPGCGBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S.C9H11NO2/c1-30-18-10-9-14(12-19(18)31(22,28)29)13-5-4-6-15(11-13)23-21(27)26-20-24-16-7-2-3-8-17(16)25-20;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-12H,1H3,(H2,22,28,29)(H3,23,24,25,26,27);1-2,4-5H,3,6,10H2,(H,11,12).

What are the key properties of 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea?

3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea has a molecular weight of 602.67 g/mol, XLogP of 4.82, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea is sourced from PubChem (CID 142047469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).