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

C24H24FN3O4S — CID 46291912

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3O4S/c1-17-4-2-3-5-23(17)33(31,32)26-21-16-18(24(29)30)6-11-22(21)28-14-12-27(13-15-28)20-9-7-19(25)8-10-20/h2-11,16,26H,12-15H2,1H3,(H,29,30)
InChIKeyNDMMEIVROXIHOR-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.96
Rot. Bonds6

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

4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291912) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46291912
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3O4S/c1-17-4-2-3-5-23(17)33(31,32)26-21-16-18(24(29)30)6-11-22(21)28-14-12-27(13-15-28)20-9-7-19(25)8-10-20/h2-11,16,26H,12-15H2,1H3,(H,29,30)
InChIKeyNDMMEIVROXIHOR-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

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291945
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46291928
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46291947
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid (CID 46291912) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is NDMMEIVROXIHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-17-4-2-3-5-23(17)33(31,32)26-21-16-18(24(29)30)6-11-22(21)28-14-12-27(13-15-28)20-9-7-19(25)8-10-20/h2-11,16,26H,12-15H2,1H3,(H,29,30).
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(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 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).