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

C25H26FN3O4S — CID 46325158

IUPAC5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C25H26FN3O4S/c1-18-6-9-21(10-7-18)34(32,33)27-24-11-8-20(16-22(24)25(30)31)29-14-12-28(13-15-29)17-19-4-2-3-5-23(19)26/h2-11,16,27H,12-15,17H2,1H3,(H,30,31)
InChIKeyYBGNUWDFISWHPI-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.96
Rot. Bonds7

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

5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46325158) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46325158
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C25H26FN3O4S/c1-18-6-9-21(10-7-18)34(32,33)27-24-11-8-20(16-22(24)25(30)31)29-14-12-28(13-15-29)17-19-4-2-3-5-23(19)26/h2-11,16,27H,12-15,17H2,1H3,(H,30,31)
InChIKeyYBGNUWDFISWHPI-UHFFFAOYSA-N
XLogP3.96
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
CID 50782033
N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373046
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057835
2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46325222
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054284
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 46325158) is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is YBGNUWDFISWHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-18-6-9-21(10-7-18)34(32,33)27-24-11-8-20(16-22(24)25(30)31)29-14-12-28(13-15-29)17-19-4-2-3-5-23(19)26/h2-11,16,27H,12-15,17H2,1H3,(H,30,31).
What are the key properties of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46325158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).