4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide

C18H17FN4O5S2 — CID 90518562

IUPAC4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(CCOc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C18H17FN4O5S2/c19-14-2-6-16(7-3-14)28-12-13-29(24,25)22-15-4-8-17(9-5-15)30(26,27)23-18-20-10-1-11-21-18/h1-11,22H,12-13H2,(H,20,21,23)
InChIKeyKKFFOCKHJSCTLE-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.24
Rot. Bonds9

About 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 90518562) has the molecular formula C18H17FN4O5S2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID90518562
Molecular FormulaC18H17FN4O5S2
Molecular Weight452.49 g/mol
Exact Mass452.06
IUPAC Name4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(CCOc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C18H17FN4O5S2/c19-14-2-6-16(7-3-14)28-12-13-29(24,25)22-15-4-8-17(9-5-15)30(26,27)23-18-20-10-1-11-21-18/h1-11,22H,12-13H2,(H,20,21,23)
InChIKeyKKFFOCKHJSCTLE-UHFFFAOYSA-N
XLogP2.24
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-fluorophenyl)sulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1164234
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
N-(4-bromophenyl)-2-(4-fluorophenoxy)ethanesulfonamide
CID 90518586
4-[2-(4-methoxyphenoxy)ethylsulfonylamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 90518474
2-(4-fluorophenoxy)-N-[4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 90518572
2-(4-fluorophenoxy)-N-(6-methoxy-3-pyridinyl)ethanesulfonamide
CID 110301907
4-ethoxy-N-(4-fluorophenyl)benzenesulfonamide
CID 848328
2-(4-fluorophenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2936144
2-(4-fluorophenoxy)-N-[4-(tetrazol-1-yl)phenyl]ethanesulfonamide
CID 90518653
N-[4-(cyclopropanecarbonyl)phenyl]-2-(4-fluorophenoxy)ethanesulfonamide
CID 110618586
2-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)ethanesulfonamide
CID 110299951
4-[2-(4-methoxyphenoxy)ethylsulfonylamino]benzenesulfonamide
CID 90518362

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 90518562) is 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(CCOc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is KKFFOCKHJSCTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O5S2/c19-14-2-6-16(7-3-14)28-12-13-29(24,25)22-15-4-8-17(9-5-15)30(26,27)23-18-20-10-1-11-21-18/h1-11,22H,12-13H2,(H,20,21,23).
What are the key properties of 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 452.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethylsulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 90518562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).