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

C26H25ClF3N3O6S — CID 146054006

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClN3O4S.C2HF3O2/c1-17-5-4-6-19(15-17)33(31,32)26-21-16-18(24(29)30)9-10-23(21)28-13-11-27(12-14-28)22-8-3-2-7-20(22)25;3-2(4,5)1(6)7/h2-10,15-16,26H,11-14H2,1H3,(H,29,30);(H,6,7)
InChIKeyLYHCRAKQWLDWBT-UHFFFAOYSA-N
MW600.02 g/mol
LogP5.11
Rot. Bonds6

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

4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054006) has the molecular formula C26H25ClF3N3O6S and a molecular weight of 600.02 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146054006
Molecular FormulaC26H25ClF3N3O6S
Molecular Weight600.02 g/mol
Exact Mass599.11
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClN3O4S.C2HF3O2/c1-17-5-4-6-19(15-17)33(31,32)26-21-16-18(24(29)30)9-10-23(21)28-13-11-27(12-14-28)22-8-3-2-7-20(22)25;3-2(4,5)1(6)7/h2-10,15-16,26H,11-14H2,1H3,(H,29,30);(H,6,7)
InChIKeyLYHCRAKQWLDWBT-UHFFFAOYSA-N
XLogP5.11
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.02
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
3-[(3-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291899
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054090
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
3-[(3-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766503
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054006) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccc3Cl)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LYHCRAKQWLDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S.C2HF3O2/c1-17-5-4-6-19(15-17)33(31,32)26-21-16-18(24(29)30)9-10-23(21)28-13-11-27(12-14-28)22-8-3-2-7-20(22)25;3-2(4,5)1(6)7/h2-10,15-16,26H,11-14H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 600.02 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).