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

C26H28FN3O4S — CID 46291955

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-18(2)19-7-10-21(11-8-19)35(33,34)28-23-17-20(26(31)32)9-12-25(23)30-15-13-29(14-16-30)24-6-4-3-5-22(24)27/h3-12,17-18,28H,13-16H2,1-2H3,(H,31,32)
InChIKeyOAFSHFMQZCEPPI-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.77
Rot. Bonds7

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

4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291955) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
PubChem CID46291955
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C26H28FN3O4S/c1-18(2)19-7-10-21(11-8-19)35(33,34)28-23-17-20(26(31)32)9-12-25(23)30-15-13-29(14-16-30)24-6-4-3-5-22(24)27/h3-12,17-18,28H,13-16H2,1-2H3,(H,31,32)
InChIKeyOAFSHFMQZCEPPI-UHFFFAOYSA-N
XLogP4.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46291947
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 113092411
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (CID 46291955) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The InChIKey is OAFSHFMQZCEPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-18(2)19-7-10-21(11-8-19)35(33,34)28-23-17-20(26(31)32)9-12-25(23)30-15-13-29(14-16-30)24-6-4-3-5-22(24)27/h3-12,17-18,28H,13-16H2,1-2H3,(H,31,32).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid has a molecular weight of 497.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).