5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid

C22H26ClF3N2O6S — CID 146055129

About 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid

5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055129) has the molecular formula C22H26ClF3N2O6S and a molecular weight of 538.97 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055129
• Molecular Formula: C22H26ClF3N2O6S
• Molecular Weight: 538.97 g/mol
• Exact Mass: 538.12
• IUPAC Name: 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CCC)c1ccc(NS(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25ClN2O4S.C2HF3O2/c1-4-11-23(12-5-2)18-10-9-15(13-16(18)20(24)25)22-28(26,27)19-8-6-7-17(21)14(19)3;3-2(4,5)1(6)7/h6-10,13,22H,4-5,11-12H2,1-3H3,(H,24,25);(H,6,7)
• InChIKey: ZDGVGIFVPUEIMW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.97
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055129) is 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)c1ccc(NS(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZDGVGIFVPUEIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S.C2HF3O2/c1-4-11-23(12-5-2)18-10-9-15(13-16(18)20(24)25)22-28(26,27)19-8-6-7-17(21)14(19)3;3-2(4,5)1(6)7/h6-10,13,22H,4-5,11-12H2,1-3H3,(H,24,25);(H,6,7).

What are the key properties of 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid?

5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.97 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).