4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline

C14H17N5O2S — CID 22688881

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C14H17N5O2S/c15-12-2-4-13(5-3-12)22(20,21)19-10-8-18(9-11-19)14-16-6-1-7-17-14/h1-7H,8-11,15H2
InChIKeyZJQMRGPLYFEKGH-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.57
Rot. Bonds3

About 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline

4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline (PubChem CID 22688881) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
PubChem CID22688881
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C14H17N5O2S/c15-12-2-4-13(5-3-12)22(20,21)19-10-8-18(9-11-19)14-16-6-1-7-17-14/h1-7H,8-11,15H2
InChIKeyZJQMRGPLYFEKGH-UHFFFAOYSA-N
XLogP0.57
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814431
2-[4-[4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 1448946
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 155169604
4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylaniline
CID 166075301
4-(4-quinolin-2-ylpiperazin-1-yl)sulfonylaniline
CID 3696036
4-pyrimidin-2-ylpiperazine-1-sulfonic acid
CID 142758234
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
CID 39660614
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
4-[4-(4-benzylphenyl)piperazin-1-yl]sulfonylaniline
CID 2052057
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 11799370

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline (CID 22688881) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline?
The InChIKey is ZJQMRGPLYFEKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c15-12-2-4-13(5-3-12)22(20,21)19-10-8-18(9-11-19)14-16-6-1-7-17-14/h1-7H,8-11,15H2.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline?
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline has a molecular weight of 319.39 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 22688881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).