2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C25H24F3N3O6S — CID 146057681

IUPAC2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(c3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23N3O4S.C2HF3O2/c27-23(28)21-17-19(26-15-13-25(14-16-26)18-7-3-1-4-8-18)11-12-22(21)24-31(29,30)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-12,17,24H,13-16H2,(H,27,28);(H,6,7)
InChIKeyGCZSODQRPSJDGX-UHFFFAOYSA-N
MW551.54 g/mol
LogP4.15
Rot. Bonds6

About 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057681) has the molecular formula C25H24F3N3O6S and a molecular weight of 551.54 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057681
Molecular FormulaC25H24F3N3O6S
Molecular Weight551.54 g/mol
Exact Mass551.13
IUPAC Name2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(c3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23N3O4S.C2HF3O2/c27-23(28)21-17-19(26-15-13-25(14-16-26)18-7-3-1-4-8-18)11-12-22(21)24-31(29,30)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-12,17,24H,13-16H2,(H,27,28);(H,6,7)
InChIKeyGCZSODQRPSJDGX-UHFFFAOYSA-N
XLogP4.15
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057857
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057835
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057888
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057839
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146057681) is 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(N2CCN(c3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GCZSODQRPSJDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S.C2HF3O2/c27-23(28)21-17-19(26-15-13-25(14-16-26)18-7-3-1-4-8-18)11-12-22(21)24-31(29,30)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-12,17,24H,13-16H2,(H,27,28);(H,6,7).
What are the key properties of 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 551.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).