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

C29H32F3N3O6S — CID 146054090

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

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054090) has the molecular formula C29H32F3N3O6S and a molecular weight of 607.65 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054090
• Molecular Formula: C29H32F3N3O6S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.20
• IUPAC Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3cccc(C)c3C)CC2)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N3O4S.C2HF3O2/c1-18-8-10-23(16-20(18)3)35(33,34)28-24-17-22(27(31)32)9-11-26(24)30-14-12-29(13-15-30)25-7-5-6-19(2)21(25)4;3-2(4,5)1(6)7/h5-11,16-17,28H,12-15H2,1-4H3,(H,31,32);(H,6,7)
• InChIKey: VJDNPPFIFZTSJB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054090) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3cccc(C)c3C)CC2)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VJDNPPFIFZTSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S.C2HF3O2/c1-18-8-10-23(16-20(18)3)35(33,34)28-24-17-22(27(31)32)9-11-26(24)30-14-12-29(13-15-30)25-7-5-6-19(2)21(25)4;3-2(4,5)1(6)7/h5-11,16-17,28H,12-15H2,1-4H3,(H,31,32);(H,6,7).

What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 607.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).