2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid

C24H23F2N3O4S — CID 50766373

IUPAC2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H23F2N3O4S/c25-18-5-3-6-20(14-18)34(32,33)27-19-8-9-23(21(15-19)24(30)31)29-12-10-28(11-13-29)16-17-4-1-2-7-22(17)26/h1-9,14-15,27H,10-13,16H2,(H,30,31)
InChIKeyXEVLTQFQJMFRGQ-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 50766373) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID50766373
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C24H23F2N3O4S/c25-18-5-3-6-20(14-18)34(32,33)27-19-8-9-23(21(15-19)24(30)31)29-12-10-28(11-13-29)16-17-4-1-2-7-22(17)26/h1-9,14-15,27H,10-13,16H2,(H,30,31)
InChIKeyXEVLTQFQJMFRGQ-UHFFFAOYSA-N
XLogP3.79
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.79
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

5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766797
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672566
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 42679043
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766307
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054284
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid (CID 50766373) is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is XEVLTQFQJMFRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c25-18-5-3-6-20(14-18)34(32,33)27-19-8-9-23(21(15-19)24(30)31)29-12-10-28(11-13-29)16-17-4-1-2-7-22(17)26/h1-9,14-15,27H,10-13,16H2,(H,30,31).
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid?
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 487.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).