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

C26H24BrClN4O3S — CID 100790652

IUPAC2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H24BrClN4O3S/c27-20-6-9-22(10-7-20)36(34,35)32(17-19-4-2-1-3-5-19)18-26(33)31-15-14-30-24-12-13-29-25-16-21(28)8-11-23(24)25/h1-13,16H,14-15,17-18H2,(H,29,30)(H,31,33)
InChIKeyCGKOXJXYZANAPH-UHFFFAOYSA-N
MW587.93 g/mol
LogP5.07
Rot. Bonds10

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

2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 100790652) has the molecular formula C26H24BrClN4O3S and a molecular weight of 587.93 g/mol. Its IUPAC name is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
PubChem CID100790652
Molecular FormulaC26H24BrClN4O3S
Molecular Weight587.93 g/mol
Exact Mass586.04
IUPAC Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H24BrClN4O3S/c27-20-6-9-22(10-7-20)36(34,35)32(17-19-4-2-1-3-5-19)18-26(33)31-15-14-30-24-12-13-29-25-16-21(28)8-11-23(24)25/h1-13,16H,14-15,17-18H2,(H,29,30)(H,31,33)
InChIKeyCGKOXJXYZANAPH-UHFFFAOYSA-N
XLogP5.07
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.93
LogP ≤ 55.07
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-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100794158
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100793127
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792319
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-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100797360
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792722
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100791462
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]acetamide
CID 100795332
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-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (CID 100790652) is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The InChIKey is CGKOXJXYZANAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4O3S/c27-20-6-9-22(10-7-20)36(34,35)32(17-19-4-2-1-3-5-19)18-26(33)31-15-14-30-24-12-13-29-25-16-21(28)8-11-23(24)25/h1-13,16H,14-15,17-18H2,(H,29,30)(H,31,33).
What are the key properties of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 587.93 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 100790652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).