4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid

C16H18N4O4S — CID 108781305

IUPAC4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)ncn1
InChIInChI=1S/C16H18N4O4S/c1-12-10-15(18-11-17-12)19-6-8-20(9-7-19)25(23,24)14-4-2-13(3-5-14)16(21)22/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyFHLMTXVAJUGARY-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.99
Rot. Bonds4

About 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid

4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 108781305) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID108781305
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)ncn1
InChIInChI=1S/C16H18N4O4S/c1-12-10-15(18-11-17-12)19-6-8-20(9-7-19)25(23,24)14-4-2-13(3-5-14)16(21)22/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyFHLMTXVAJUGARY-UHFFFAOYSA-N
XLogP0.99
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108781295
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
4-methyl-3-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenol
CID 70368183
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072489
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072478
5-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 122052854
1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 122344903
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626483

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid (CID 108781305) is 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid is Cc1cc(N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)ncn1.
What is the InChIKey of 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is FHLMTXVAJUGARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-12-10-15(18-11-17-12)19-6-8-20(9-7-19)25(23,24)14-4-2-13(3-5-14)16(21)22/h2-5,10-11H,6-9H2,1H3,(H,21,22).
What are the key properties of 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid?
4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 362.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 108781305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).