3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C25H23ClF3N3O6S — CID 146054057

IUPAC3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H22ClN3O4S.C2HF3O2/c24-18-7-9-19(10-8-18)26-12-14-27(15-13-26)22-11-6-17(23(28)29)16-21(22)25-32(30,31)20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-11,16,25H,12-15H2,(H,28,29);(H,6,7)
InChIKeyGHWIYJHDZFAZAJ-UHFFFAOYSA-N
MW585.99 g/mol
LogP4.80
Rot. Bonds6

About 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054057) has the molecular formula C25H23ClF3N3O6S and a molecular weight of 585.99 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146054057
Molecular FormulaC25H23ClF3N3O6S
Molecular Weight585.99 g/mol
Exact Mass585.09
IUPAC Name3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H22ClN3O4S.C2HF3O2/c24-18-7-9-19(10-8-18)26-12-14-27(15-13-26)22-11-6-17(23(28)29)16-21(22)25-32(30,31)20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-11,16,25H,12-15H2,(H,28,29);(H,6,7)
InChIKeyGHWIYJHDZFAZAJ-UHFFFAOYSA-N
XLogP4.80
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.99
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058952
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46291955
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054057) is 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GHWIYJHDZFAZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S.C2HF3O2/c24-18-7-9-19(10-8-18)26-12-14-27(15-13-26)22-11-6-17(23(28)29)16-21(22)25-32(30,31)20-4-2-1-3-5-20;3-2(4,5)1(6)7/h1-11,16,25H,12-15H2,(H,28,29);(H,6,7).
What are the key properties of 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 585.99 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).