2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

C26H28FN3O4S — CID 50766307

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-20-8-9-23(21(16-20)26(31)32)29-10-12-30(13-11-29)24-7-5-4-6-22(24)27/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32)
InChIKeyVKHJIQVNRKAZEX-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid

2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766307) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID50766307
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C26H28FN3O4S/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-20-8-9-23(21(16-20)26(31)32)29-10-12-30(13-11-29)24-7-5-4-6-22(24)27/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32)
InChIKeyVKHJIQVNRKAZEX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid (CID 50766307) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VKHJIQVNRKAZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-20-8-9-23(21(16-20)26(31)32)29-10-12-30(13-11-29)24-7-5-4-6-22(24)27/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid?
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(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 2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).