2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

C26H28FN3O4S — CID 50766053

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C)c(N2CCN(c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3C(=O)O)CC2)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-4-5-18(2)24(14-17)30-12-10-29(11-13-30)23-9-8-21(16-22(23)26(31)32)28-35(33,34)25-15-20(27)7-6-19(25)3/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32)
InChIKeyKORXZIYEIVMYRW-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766053) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766053
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C)c(N2CCN(c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3C(=O)O)CC2)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-4-5-18(2)24(14-17)30-12-10-29(11-13-30)23-9-8-21(16-22(23)26(31)32)28-35(33,34)25-15-20(27)7-6-19(25)3/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32)
InChIKeyKORXZIYEIVMYRW-UHFFFAOYSA-N
XLogP4.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055189
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (CID 50766053) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(C)c(N2CCN(c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is KORXZIYEIVMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-17-4-5-18(2)24(14-17)30-12-10-29(11-13-30)23-9-8-21(16-22(23)26(31)32)28-35(33,34)25-15-20(27)7-6-19(25)3/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 497.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).