5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid

C23H27F3N2O7S — CID 146055131

About 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055131) has the molecular formula C23H27F3N2O7S and a molecular weight of 532.54 g/mol. Its IUPAC name is 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055131
• Molecular Formula: C23H27F3N2O7S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.15
• IUPAC Name: 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CCC)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N2O5S.C2HF3O2/c1-4-12-23(13-5-2)20-11-8-17(14-19(20)21(25)26)22-29(27,28)18-9-6-16(7-10-18)15(3)24;3-2(4,5)1(6)7/h6-11,14,22H,4-5,12-13H2,1-3H3,(H,25,26);(H,6,7)
• InChIKey: ISWVTCGGGXQGSM-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055131) is 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ISWVTCGGGXQGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S.C2HF3O2/c1-4-12-23(13-5-2)20-11-8-17(14-19(20)21(25)26)22-29(27,28)18-9-6-16(7-10-18)15(3)24;3-2(4,5)1(6)7/h6-11,14,22H,4-5,12-13H2,1-3H3,(H,25,26);(H,6,7).

What are the key properties of 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.54 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).