4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine

C22H23FN4O3S — CID 53071504

IUPAC4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccc(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-19-6-8-20(9-7-19)31(28,29)27-12-10-26(11-13-27)22-15-21(24-16-25-22)17-4-3-5-18(23)14-17/h3-9,14-16H,2,10-13H2,1H3
InChIKeyAZHJMYFMPNKUCY-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.19
Rot. Bonds6

About 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine

4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine (PubChem CID 53071504) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine
PubChem CID53071504
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccc(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-2-30-19-6-8-20(9-7-19)31(28,29)27-12-10-26(11-13-27)22-15-21(24-16-25-22)17-4-3-5-18(23)14-17/h3-9,14-16H,2,10-13H2,1H3
InChIKeyAZHJMYFMPNKUCY-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 138393286
4-Cyclohexyloxy-2-(1-(4-(4-methoxy-benzenesulfonyl)piperazin-1-yl)ethyl)quinazoline
CID 11957831
1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
3-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 11774222
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 42635272
3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 57855560
2-{4-[(4-Methoxyphenyl)sulfonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
CID 5300804
7-[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-3-phenyl-isothiazolo[4,5-d]pyrimidine
CID 644671
(4-Methoxy-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353966
N-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide
CID 57390852
(4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155537263

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
The IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine (CID 53071504) is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccc(F)c4)ncn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
The InChIKey is AZHJMYFMPNKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-2-30-19-6-8-20(9-7-19)31(28,29)27-12-10-26(11-13-27)22-15-21(24-16-25-22)17-4-3-5-18(23)14-17/h3-9,14-16H,2,10-13H2,1H3.
What are the key properties of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine has a molecular weight of 442.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine is sourced from PubChem (CID 53071504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).