4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide

C21H23FN6O3S — CID 122300169

IUPAC4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)cc1F
InChIInChI=1S/C21H23FN6O3S/c1-2-31-19-7-6-17(13-18(19)22)32(29,30)26-16-14-24-21(25-15-16)28-11-9-27(10-12-28)20-5-3-4-8-23-20/h3-8,13-15,26H,2,9-12H2,1H3
InChIKeyRERYOARFOUBCTD-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.54
Rot. Bonds7

About 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 122300169) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID122300169
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)cc1F
InChIInChI=1S/C21H23FN6O3S/c1-2-31-19-7-6-17(13-18(19)22)32(29,30)26-16-14-24-21(25-15-16)28-11-9-27(10-12-28)20-5-3-4-8-23-20/h3-8,13-15,26H,2,9-12H2,1H3
InChIKeyRERYOARFOUBCTD-UHFFFAOYSA-N
XLogP2.54
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 121112921
5-fluoro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 71790232
4-ethoxy-3-fluoro-N-pyrazolo[1,5-a]pyrimidin-6-ylbenzenesulfonamide
CID 91629182
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317319
4-ethoxy-3-fluoro-N-pyrazolo[1,5-a]pyridin-5-ylbenzenesulfonamide
CID 86266899
3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 122300152
1-propan-2-yl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]imidazole-4-sulfonamide
CID 122300186
4-ethoxy-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-3-methylbenzenesulfonamide
CID 122303147
N-(4-ethoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255853
3-fluoro-4-methoxy-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 90621475
3-chloro-4-methoxy-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790196
3-fluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 91968227

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide (CID 122300169) is 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is RERYOARFOUBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-2-31-19-7-6-17(13-18(19)22)32(29,30)26-16-14-24-21(25-15-16)28-11-9-27(10-12-28)20-5-3-4-8-23-20/h3-8,13-15,26H,2,9-12H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 122300169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).