4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

C26H28FN3O4S — CID 46291947

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-22-16-20(26(31)32)8-9-24(22)30-12-10-29(11-13-30)23-7-5-4-6-21(23)27/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32)
InChIKeyKMHMXOMHKYMFOY-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.58
Rot. Bonds6

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291947) 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-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID46291947
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-22-16-20(26(31)32)8-9-24(22)30-12-10-29(11-13-30)23-7-5-4-6-21(23)27/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32)
InChIKeyKMHMXOMHKYMFOY-UHFFFAOYSA-N
XLogP4.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766307
5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057888
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46291955
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291912
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46291928
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 43888907
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 146059204
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053855
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (CID 46291947) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3F)CC2)c(C)c1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is KMHMXOMHKYMFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-22-16-20(26(31)32)8-9-24(22)30-12-10-29(11-13-30)23-7-5-4-6-21(23)27/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32).
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 497.59 g/mol, XLogP of 4.58, 6 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-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).