2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid

C16H22N2O5S — CID 126811914

IUPAC2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c(C)c1C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-10(2)18-8-7-17(9-14(18)19)24(22,23)13-6-5-11(3)15(12(13)4)16(20)21/h5-6,10H,7-9H2,1-4H3,(H,20,21)
InChIKeyUHJGRLIKEWDXHX-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.24
Rot. Bonds4

About 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid

2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 126811914) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID126811914
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c(C)c1C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-10(2)18-8-7-17(9-14(18)19)24(22,23)13-6-5-11(3)15(12(13)4)16(20)21/h5-6,10H,7-9H2,1-4H3,(H,20,21)
InChIKeyUHJGRLIKEWDXHX-UHFFFAOYSA-N
XLogP1.24
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxy-5-methoxyphenyl)sulfonyl-1-propan-2-ylpiperazin-2-one
CID 146137366
4-(5-ethylthiophen-2-yl)sulfonyl-1-propan-2-ylpiperazin-2-one
CID 110709082
4-(4-methylbenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708969
4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708986
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
6-(3-oxo-4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 122057509
4-(furan-2-carbonyl)-1-propan-2-ylpiperazin-2-one
CID 110708964
5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63329080
2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid
CID 20505965

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid (CID 126811914) is 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is UHJGRLIKEWDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10(2)18-8-7-17(9-14(18)19)24(22,23)13-6-5-11(3)15(12(13)4)16(20)21/h5-6,10H,7-9H2,1-4H3,(H,20,21).
What are the key properties of 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid?
2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(3-oxo-4-propan-2-ylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 126811914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).