1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid

C14H20N2O4S — CID 80691983

IUPAC1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid
SMILESCC(CS(=O)(=O)N1CCNCC1C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4S/c1-11(12-5-3-2-4-6-12)10-21(19,20)16-8-7-15-9-13(16)14(17)18/h2-6,11,13,15H,7-10H2,1H3,(H,17,18)
InChIKeyNRXCXWUJFPKCCG-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.48
Rot. Bonds5

About 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid

1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid (PubChem CID 80691983) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid
PubChem CID80691983
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid
SMILESCC(CS(=O)(=O)N1CCNCC1C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4S/c1-11(12-5-3-2-4-6-12)10-21(19,20)16-8-7-15-9-13(16)14(17)18/h2-6,11,13,15H,7-10H2,1H3,(H,17,18)
InChIKeyNRXCXWUJFPKCCG-UHFFFAOYSA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-(2-phenylpropylsulfonyl)piperazin-2-one
CID 80691437
(2S)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylic acid
CID 95862723
1-(pyridin-3-ylmethylsulfonyl)piperazine-2-carboxylic acid;hydrochloride
CID 71646376
1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol
CID 80691435
1-sulfamoylpiperazine-2-carboxylic acid
CID 114959379
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
2-phenyl-N-[(3S)-piperidin-3-yl]propane-1-sulfonamide
CID 104982520
N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50820985
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 161339035
1-(6-methylpyridazin-3-yl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 71638752
(3S)-1-(2-phenylpropylsulfonyl)piperidin-3-ol
CID 107225038
[1-(2-phenylpropylsulfonyl)pyrrolidin-3-yl]methanol
CID 80686704

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid (CID 80691983) is 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid is CC(CS(=O)(=O)N1CCNCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid?
The InChIKey is NRXCXWUJFPKCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(12-5-3-2-4-6-12)10-21(19,20)16-8-7-15-9-13(16)14(17)18/h2-6,11,13,15H,7-10H2,1H3,(H,17,18).
What are the key properties of 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid?
1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropylsulfonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 80691983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).