2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

C27H26BrClN4O3S — CID 100793127

About 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 100793127) has the molecular formula C27H26BrClN4O3S and a molecular weight of 601.95 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
• PubChem CID: 100793127
• Molecular Formula: C27H26BrClN4O3S
• Molecular Weight: 601.95 g/mol
• Exact Mass: 600.06
• IUPAC Name: 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)Cc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H26BrClN4O3S/c1-19-2-9-23(10-3-19)37(35,36)33(17-20-4-6-21(28)7-5-20)18-27(34)32-15-14-31-25-12-13-30-26-16-22(29)8-11-24(25)26/h2-13,16H,14-15,17-18H2,1H3,(H,30,31)(H,32,34)
• InChIKey: HZJLFOZFXHKGEL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.95
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (CID 100793127) is 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)Cc2ccc(Br)cc2)cc1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The InChIKey is HZJLFOZFXHKGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN4O3S/c1-19-2-9-23(10-3-19)37(35,36)33(17-20-4-6-21(28)7-5-20)18-27(34)32-15-14-31-25-12-13-30-26-16-22(29)8-11-24(25)26/h2-13,16H,14-15,17-18H2,1H3,(H,30,31)(H,32,34).

What are the key properties of 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 601.95 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 100793127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).