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

C26H23BrCl2N4O3S — CID 100794158

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H23BrCl2N4O3S/c27-19-3-8-22(9-4-19)37(35,36)33(16-18-1-5-20(28)6-2-18)17-26(34)32-14-13-31-24-11-12-30-25-15-21(29)7-10-23(24)25/h1-12,15H,13-14,16-17H2,(H,30,31)(H,32,34)
InChIKeyZFNRVCLVZNCOJK-UHFFFAOYSA-N
MW622.37 g/mol
LogP5.72
Rot. Bonds10

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

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 100794158) has the molecular formula C26H23BrCl2N4O3S and a molecular weight of 622.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
PubChem CID100794158
Molecular FormulaC26H23BrCl2N4O3S
Molecular Weight622.37 g/mol
Exact Mass620.01
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H23BrCl2N4O3S/c27-19-3-8-22(9-4-19)37(35,36)33(16-18-1-5-20(28)6-2-18)17-26(34)32-14-13-31-24-11-12-30-25-15-21(29)7-10-23(24)25/h1-12,15H,13-14,16-17H2,(H,30,31)(H,32,34)
InChIKeyZFNRVCLVZNCOJK-UHFFFAOYSA-N
XLogP5.72
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.37
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792319
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100793127
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100790652
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
CID 100792995
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100790561
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792722
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
CID 100795332
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100797360
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 126085155
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(2,4-dichlorophenyl)acetamide
CID 126096666

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (CID 100794158) is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The InChIKey is ZFNRVCLVZNCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrCl2N4O3S/c27-19-3-8-22(9-4-19)37(35,36)33(16-18-1-5-20(28)6-2-18)17-26(34)32-14-13-31-24-11-12-30-25-15-21(29)7-10-23(24)25/h1-12,15H,13-14,16-17H2,(H,30,31)(H,32,34).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 622.37 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 100794158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).