2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid

C12H17N3O4S — CID 60948108

IUPAC2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C12H17N3O4S/c16-12(17)10-20(18,19)15-7-5-14(6-8-15)9-11-1-3-13-4-2-11/h1-4H,5-10H2,(H,16,17)
InChIKeyREXPUOLCSQZVCL-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.39
Rot. Bonds5

About 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid

2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid (PubChem CID 60948108) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
PubChem CID60948108
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C12H17N3O4S/c16-12(17)10-20(18,19)15-7-5-14(6-8-15)9-11-1-3-13-4-2-11/h1-4H,5-10H2,(H,16,17)
InChIKeyREXPUOLCSQZVCL-UHFFFAOYSA-N
XLogP-0.39
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid
CID 60948877
1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 116815226
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 79556528
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
1-(1H-pyrazol-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 102692027
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 94027968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid (CID 60948108) is 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
The InChIKey is REXPUOLCSQZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-12(17)10-20(18,19)15-7-5-14(6-8-15)9-11-1-3-13-4-2-11/h1-4H,5-10H2,(H,16,17).
What are the key properties of 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid has a molecular weight of 299.35 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 60948108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).