2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

C23H27ClN4O4S — CID 133163745

IUPAC2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
SMILESCCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C23H27ClN4O4S/c1-3-16(2)28-33(30,31)19-7-5-18(6-8-19)32-15-23(29)27-13-12-26-21-10-11-25-22-14-17(24)4-9-20(21)22/h4-11,14,16,28H,3,12-13,15H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyZUUNKEIXLTXMLW-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.57
Rot. Bonds11

About 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide

2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 133163745) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
PubChem CID133163745
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
SMILESCCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C23H27ClN4O4S/c1-3-16(2)28-33(30,31)19-7-5-18(6-8-19)32-15-23(29)27-13-12-26-21-10-11-25-22-14-17(24)4-9-20(21)22/h4-11,14,16,28H,3,12-13,15H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyZUUNKEIXLTXMLW-UHFFFAOYSA-N
XLogP3.57
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-(5-chloro-2-methylphenyl)acetamide
CID 126203239
2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-(2,5-dichlorophenyl)acetamide
CID 126211529
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126211996
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 7320182
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 126205366
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100792319
N-[(2,4-dichlorophenyl)methyl]-2-[4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 126128096
2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]-N-prop-2-enylacetamide
CID 126213719
N-butyl-2-[(7-chloroquinolin-4-yl)amino]acetamide;hydrochloride
CID 12742474
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
1-(4-chlorophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100798913
N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]-2-hydroxyacetamide
CID 46781267

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The IUPAC name of 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide (CID 133163745) is 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
The InChIKey is ZUUNKEIXLTXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-3-16(2)28-33(30,31)19-7-5-18(6-8-19)32-15-23(29)27-13-12-26-21-10-11-25-22-14-17(24)4-9-20(21)22/h4-11,14,16,28H,3,12-13,15H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide?
2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 491.01 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butan-2-ylsulfamoyl)phenoxy]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 133163745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).