3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide

C30H33ClN6O5S — CID 135413562

About 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide

3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 135413562) has the molecular formula C30H33ClN6O5S and a molecular weight of 625.15 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide
• PubChem CID: 135413562
• Molecular Formula: C30H33ClN6O5S
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.19
• IUPAC Name: 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide
• SMILES: CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16,33,40H,5,10,17-20H2,1-2H3,(H,32,38)/b35-34+
• InChIKey: BOPHFCQTNVDEDL-XAHDOWKMSA-N
• XLogP: 5.03
• TPSA: 147.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide (CID 135413562) is 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide?

The canonical SMILES for 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide is CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide?

The InChIKey is BOPHFCQTNVDEDL-XAHDOWKMSA-N. The full InChI is InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16,33,40H,5,10,17-20H2,1-2H3,(H,32,38)/b35-34+.

What are the key properties of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide?

3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 625.15 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-[3-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 135413562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).