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

C22H23ClN4O3S — CID 121107412

IUPAC4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncn2)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-2-30-19-8-6-17(7-9-19)21-15-22(25-16-24-21)26-10-12-27(13-11-26)31(28,29)20-5-3-4-18(23)14-20/h3-9,14-16H,2,10-13H2,1H3
InChIKeyUQCSEYXWGOQFAY-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.71
Rot. Bonds6

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

4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine (PubChem CID 121107412) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
PubChem CID121107412
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncn2)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-2-30-19-8-6-17(7-9-19)21-15-22(25-16-24-21)26-10-12-27(13-11-26)31(28,29)20-5-3-4-18(23)14-20/h3-9,14-16H,2,10-13H2,1H3
InChIKeyUQCSEYXWGOQFAY-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107425
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107411
4-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517170
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 56699534
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The IUPAC name of 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine (CID 121107412) is 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The canonical SMILES for 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine is CCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncn2)cc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
The InChIKey is UQCSEYXWGOQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-2-30-19-8-6-17(7-9-19)21-15-22(25-16-24-21)26-10-12-27(13-11-26)31(28,29)20-5-3-4-18(23)14-20/h3-9,14-16H,2,10-13H2,1H3.
What are the key properties of 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine?
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine has a molecular weight of 458.97 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine is sourced from PubChem (CID 121107412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).