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

C22H25F3N2O6S — CID 146055949

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

3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055949) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055949
• Molecular Formula: C22H25F3N2O6S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.14
• IUPAC Name: 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCCC(C)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N2O4S.C2HF3O2/c1-14-5-3-7-17(11-14)27(25,26)21-18-12-16(20(23)24)8-9-19(18)22-10-4-6-15(2)13-22;3-2(4,5)1(6)7/h3,5,7-9,11-12,15,21H,4,6,10,13H2,1-2H3,(H,23,24);(H,6,7)
• InChIKey: YRHIOINJONGNKG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055949) is 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCCC(C)C2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is YRHIOINJONGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.C2HF3O2/c1-14-5-3-7-17(11-14)27(25,26)21-18-12-16(20(23)24)8-9-19(18)22-10-4-6-15(2)13-22;3-2(4,5)1(6)7/h3,5,7-9,11-12,15,21H,4,6,10,13H2,1-2H3,(H,23,24);(H,6,7).

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

3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 502.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).