4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid

C12H14N2O5S — CID 64682605

IUPAC4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C12H14N2O5S/c1-13-6-7-14(8-11(13)15)20(18,19)10-4-2-9(3-5-10)12(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyREKSLKUIVSCCGP-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.15
Rot. Bonds3

About 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid

4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 64682605) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
PubChem CID64682605
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1=O
InChIInChI=1S/C12H14N2O5S/c1-13-6-7-14(8-11(13)15)20(18,19)10-4-2-9(3-5-10)12(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyREKSLKUIVSCCGP-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 106833379
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-methoxy-5-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzamide
CID 146024506
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531389
4-(4-methoxy-3-methylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708141
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid
CID 110722524
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
4-[3-(1-hydroxyethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
CID 64693296
4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid (CID 64682605) is 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is CN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1=O.
What is the InChIKey of 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is REKSLKUIVSCCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-13-6-7-14(8-11(13)15)20(18,19)10-4-2-9(3-5-10)12(16)17/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid?
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 64682605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).