2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid

C28H35N3O11S2 — CID 87227143

IUPAC2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(OCCN2CCNCC2)ccc1O
InChIInChI=1S/C26H27N3O5.2CH4O3S/c30-24-9-7-20(34-15-14-29-12-10-27-11-13-29)17-22(24)25(31)28-23-16-19(6-8-21(23)26(32)33)18-4-2-1-3-5-18;2*1-5(2,3)4/h1-9,16-17,27,30H,10-15H2,(H,28,31)(H,32,33);2*1H3,(H,2,3,4)
InChIKeyJIJFIRCJWJSXPH-UHFFFAOYSA-N
MW653.73 g/mol
LogP2.30
Rot. Bonds8

About 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid

2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid (PubChem CID 87227143) has the molecular formula C28H35N3O11S2 and a molecular weight of 653.73 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
PubChem CID87227143
Molecular FormulaC28H35N3O11S2
Molecular Weight653.73 g/mol
Exact Mass653.17
IUPAC Name2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(OCCN2CCNCC2)ccc1O
InChIInChI=1S/C26H27N3O5.2CH4O3S/c30-24-9-7-20(34-15-14-29-12-10-27-11-13-29)17-22(24)25(31)28-23-16-19(6-8-21(23)26(32)33)18-4-2-1-3-5-18;2*1-5(2,3)4/h1-9,16-17,27,30H,10-15H2,(H,28,31)(H,32,33);2*1H3,(H,2,3,4)
InChIKeyJIJFIRCJWJSXPH-UHFFFAOYSA-N
XLogP2.30
TPSA219.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
CID 87227391
methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 70857417
methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 58508939
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
2-[(2-hydroxy-5-phenoxybenzoyl)amino]-4-phenylbenzoic acid
CID 58508485
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
2-[[2-hydroxy-5-(1-methylpiperidin-4-yl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508448
oxalic acid;1-[4-(4-phenylphenoxy)butyl]piperazine
CID 2943786
2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid
CID 58508901

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
The IUPAC name of 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid (CID 87227143) is 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid.
What is the SMILES notation for 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
The canonical SMILES for 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(OCCN2CCNCC2)ccc1O.
What is the InChIKey of 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
The InChIKey is JIJFIRCJWJSXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5.2CH4O3S/c30-24-9-7-20(34-15-14-29-12-10-27-11-13-29)17-22(24)25(31)28-23-16-19(6-8-21(23)26(32)33)18-4-2-1-3-5-18;2*1-5(2,3)4/h1-9,16-17,27,30H,10-15H2,(H,28,31)(H,32,33);2*1H3,(H,2,3,4).
What are the key properties of 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid?
2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid has a molecular weight of 653.73 g/mol, XLogP of 2.30, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid is sourced from PubChem (CID 87227143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).