2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

C26H22Cl4N4O3S — CID 100790561

About 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 100790561) has the molecular formula C26H22Cl4N4O3S and a molecular weight of 612.37 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
• PubChem CID: 100790561
• Molecular Formula: C26H22Cl4N4O3S
• Molecular Weight: 612.37 g/mol
• Exact Mass: 610.02
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
• SMILES: O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C26H22Cl4N4O3S/c27-18-2-5-20(6-3-18)38(36,37)34(15-17-1-8-22(29)23(30)13-17)16-26(35)33-12-11-32-24-9-10-31-25-14-19(28)4-7-21(24)25/h1-10,13-14H,11-12,15-16H2,(H,31,32)(H,33,35)
• InChIKey: RASIZWIHNSSRQS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.37
LogP ≤ 5	6.27
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)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (CID 100790561) is 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCNc1ccnc2cc(Cl)ccc12.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

The InChIKey is RASIZWIHNSSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl4N4O3S/c27-18-2-5-20(6-3-18)38(36,37)34(15-17-1-8-22(29)23(30)13-17)16-26(35)33-12-11-32-24-9-10-31-25-14-19(28)4-7-21(24)25/h1-10,13-14H,11-12,15-16H2,(H,31,32)(H,33,35).

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?

2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 612.37 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 100790561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).