4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid

C12H13N3O4S — CID 175456558

IUPAC4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H13N3O4S/c13-9-10-3-1-2-4-11(10)20(18,19)15-7-5-14(6-8-15)12(16)17/h1-4H,5-8H2,(H,16,17)
InChIKeyVAHINKCYWFKDMP-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.54
Rot. Bonds2

About 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid

4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid (PubChem CID 175456558) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
PubChem CID175456558
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C12H13N3O4S/c13-9-10-3-1-2-4-11(10)20(18,19)15-7-5-14(6-8-15)12(16)17/h1-4H,5-8H2,(H,16,17)
InChIKeyVAHINKCYWFKDMP-UHFFFAOYSA-N
XLogP0.54
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid (CID 175456558) is 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid?
The InChIKey is VAHINKCYWFKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-9-10-3-1-2-4-11(10)20(18,19)15-7-5-14(6-8-15)12(16)17/h1-4H,5-8H2,(H,16,17).
What are the key properties of 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid?
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175456558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).