2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid

C24H24FN3O4S — CID 50766347

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(C(=O)O)c1
InChIInChI=1S/C24H24FN3O4S/c1-17-6-2-5-9-23(17)33(31,32)26-18-10-11-21(19(16-18)24(29)30)27-12-14-28(15-13-27)22-8-4-3-7-20(22)25/h2-11,16,26H,12-15H2,1H3,(H,29,30)
InChIKeyNRQCELABHOEIOQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.96
Rot. Bonds6

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

2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766347) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766347
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(C(=O)O)c1
InChIInChI=1S/C24H24FN3O4S/c1-17-6-2-5-9-23(17)33(31,32)26-18-10-11-21(19(16-18)24(29)30)27-12-14-28(15-13-27)22-8-4-3-7-20(22)25/h2-11,16,26H,12-15H2,1H3,(H,29,30)
InChIKeyNRQCELABHOEIOQ-UHFFFAOYSA-N
XLogP3.96
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.96
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-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766307
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055445
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid (CID 50766347) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccc3F)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is NRQCELABHOEIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-17-6-2-5-9-23(17)33(31,32)26-18-10-11-21(19(16-18)24(29)30)27-12-14-28(15-13-27)22-8-4-3-7-20(22)25/h2-11,16,26H,12-15H2,1H3,(H,29,30).
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).