N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide

C26H23Cl3N4O4S2 — CID 67990188

About N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide

N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 67990188) has the molecular formula C26H23Cl3N4O4S2 and a molecular weight of 625.99 g/mol. Its IUPAC name is N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

• Compound Name: N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide
• PubChem CID: 67990188
• Molecular Formula: C26H23Cl3N4O4S2
• Molecular Weight: 625.99 g/mol
• Exact Mass: 624.02
• IUPAC Name: N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide
• SMILES: NN(c1ncc(Cc2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C26H23Cl3N4O4S2/c27-18-5-3-17(4-6-18)14-21-16-31-26(38-21)33(30)39(35,36)22-10-8-20(9-11-22)32-25(34)2-1-13-37-24-12-7-19(28)15-23(24)29/h3-12,15-16H,1-2,13-14,30H2,(H,32,34)
• InChIKey: RIXSTNJJGVXZQP-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.99
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide?

The IUPAC name of N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide (CID 67990188) is N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide.

What is the SMILES notation for N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide?

The canonical SMILES for N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide is NN(c1ncc(Cc2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide?

The InChIKey is RIXSTNJJGVXZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N4O4S2/c27-18-5-3-17(4-6-18)14-21-16-31-26(38-21)33(30)39(35,36)22-10-8-20(9-11-22)32-25(34)2-1-13-37-24-12-7-19(28)15-23(24)29/h3-12,15-16H,1-2,13-14,30H2,(H,32,34).

What are the key properties of N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide?

N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 625.99 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[amino-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 67990188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).