2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide

C22H19FN4O2S — CID 144679080

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide
SMILESC=C/C=C(\C=C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H19FN4O2S/c1-3-7-17(4-2)27-30(28,29)21-9-6-5-8-19(21)15-10-11-18(20(23)12-15)16-13-25-22(24)26-14-16/h3-14,27H,1-2H2,(H2,24,25,26)/b17-7+
InChIKeyIEYBUFWMLRKCKH-REZTVBANSA-N
MW422.49 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide (PubChem CID 144679080) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide
PubChem CID144679080
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide
SMILESC=C/C=C(\C=C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H19FN4O2S/c1-3-7-17(4-2)27-30(28,29)21-9-6-5-8-19(21)15-10-11-18(20(23)12-15)16-13-25-22(24)26-14-16/h3-14,27H,1-2H2,(H2,24,25,26)/b17-7+
InChIKeyIEYBUFWMLRKCKH-REZTVBANSA-N
XLogP4.07
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
CID 137396116
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90314186
2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylamino]propanoic acid
CID 123453367
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 90314566
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylacetamide
CID 90313950
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-methylbenzenesulfonamide
CID 90313870
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90314561
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
CID 90314595
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90313500
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine
CID 90313696
5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
CID 134231964
5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
CID 144679120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide (CID 144679080) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide is C=C/C=C(\C=C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide?
The InChIKey is IEYBUFWMLRKCKH-REZTVBANSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-3-7-17(4-2)27-30(28,29)21-9-6-5-8-19(21)15-10-11-18(20(23)12-15)16-13-25-22(24)26-14-16/h3-14,27H,1-2H2,(H2,24,25,26)/b17-7+.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide has a molecular weight of 422.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide is sourced from PubChem (CID 144679080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).