4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine

C20H23N5O3S — CID 122341906

IUPAC4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C20H23N5O3S/c1-16-5-6-17(28-2)18(13-16)29(26,27)25-11-9-24(10-12-25)20-14-19(21-15-22-20)23-7-3-4-8-23/h3-8,13-15H,9-12H2,1-2H3
InChIKeyUDUIPXZAAIFHSH-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.10
Rot. Bonds5

About 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine

4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine (PubChem CID 122341906) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
PubChem CID122341906
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C20H23N5O3S/c1-16-5-6-17(28-2)18(13-16)29(26,27)25-11-9-24(10-12-25)20-14-19(21-15-22-20)23-7-3-4-8-23/h3-8,13-15H,9-12H2,1-2H3
InChIKeyUDUIPXZAAIFHSH-UHFFFAOYSA-N
XLogP2.10
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122341904
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921727
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341489
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780890
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine (CID 122341906) is 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine is COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
The InChIKey is UDUIPXZAAIFHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-16-5-6-17(28-2)18(13-16)29(26,27)25-11-9-24(10-12-25)20-14-19(21-15-22-20)23-7-3-4-8-23/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine?
4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine has a molecular weight of 413.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 122341906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).