2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide

C30H32Cl2N4O3S — CID 100795332

About 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide (PubChem CID 100795332) has the molecular formula C30H32Cl2N4O3S and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
• PubChem CID: 100795332
• Molecular Formula: C30H32Cl2N4O3S
• Molecular Weight: 599.58 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C30H32Cl2N4O3S/c1-20-15-21(2)30(22(3)16-20)40(38,39)36(18-23-5-7-24(31)8-6-23)19-29(37)35-13-4-12-33-27-11-14-34-28-17-25(32)9-10-26(27)28/h5-11,14-17H,4,12-13,18-19H2,1-3H3,(H,33,34)(H,35,37)
• InChIKey: HRYAZGFCUQAUBD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	6.28
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-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide (CID 100795332) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)Cc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?

The InChIKey is HRYAZGFCUQAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3S/c1-20-15-21(2)30(22(3)16-20)40(38,39)36(18-23-5-7-24(31)8-6-23)19-29(37)35-13-4-12-33-27-11-14-34-28-17-25(32)9-10-26(27)28/h5-11,14-17H,4,12-13,18-19H2,1-3H3,(H,33,34)(H,35,37).

What are the key properties of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide?

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide has a molecular weight of 599.58 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide is sourced from PubChem (CID 100795332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).