4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid

C12H14N2O5S — CID 121377708

IUPAC4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid
SMILESO=CC1CN(C(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O5S/c15-9-10-8-13(12(16)17)6-7-14(10)20(18,19)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,16,17)
InChIKeyPTODWNIRYKVNJM-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.24
Rot. Bonds3

About 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid

4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid (PubChem CID 121377708) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid
PubChem CID121377708
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid
SMILESO=CC1CN(C(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O5S/c15-9-10-8-13(12(16)17)6-7-14(10)20(18,19)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,16,17)
InChIKeyPTODWNIRYKVNJM-UHFFFAOYSA-N
XLogP0.24
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123544710
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
2-[3-(benzenesulfonyl)-1,3-thiazolidin-2-yl]acetic acid
CID 71092624
(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
CID 2898676
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
(2S)-3-(benzenesulfonyl)-N,N,2-trimethylimidazolidine-1-carboxamide
CID 7443073
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 162052589

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid (CID 121377708) is 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid is O=CC1CN(C(=O)O)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid?
The InChIKey is PTODWNIRYKVNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-9-10-8-13(12(16)17)6-7-14(10)20(18,19)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,16,17).
What are the key properties of 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid?
4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-formylpiperazine-1-carboxylic acid is sourced from PubChem (CID 121377708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).