2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid

C19H22N2O6S — CID 4742000

IUPAC2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(O)c(C(=O)O)c2)CC1
InChIInChI=1S/C19H22N2O6S/c1-13-3-6-17(27-2)18(11-13)28(25,26)21-9-7-20(8-10-21)14-4-5-16(22)15(12-14)19(23)24/h3-6,11-12,22H,7-10H2,1-2H3,(H,23,24)
InChIKeyMPFMZRMFQHJFJU-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.92
Rot. Bonds5

About 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid

2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid (PubChem CID 4742000) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
PubChem CID4742000
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(O)c(C(=O)O)c2)CC1
InChIInChI=1S/C19H22N2O6S/c1-13-3-6-17(27-2)18(11-13)28(25,26)21-9-7-20(8-10-21)14-4-5-16(22)15(12-14)19(23)24/h3-6,11-12,22H,7-10H2,1-2H3,(H,23,24)
InChIKeyMPFMZRMFQHJFJU-UHFFFAOYSA-N
XLogP1.92
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxybenzoic acid
CID 4741945
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135093155
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780890
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 27241577

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid (CID 4742000) is 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid is COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(O)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The InChIKey is MPFMZRMFQHJFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13-3-6-17(27-2)18(11-13)28(25,26)21-9-7-20(8-10-21)14-4-5-16(22)15(12-14)19(23)24/h3-6,11-12,22H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 4742000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).