3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H36F3N3O7S — CID 146056057

About 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146056057) has the molecular formula C27H36F3N3O7S and a molecular weight of 603.66 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146056057
• Molecular Formula: C27H36F3N3O7S
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.22
• IUPAC Name: 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)OCCCN(C)C1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H35N3O5S.C2HF3O2/c1-19(2)33-17-7-14-27(3)21-12-15-28(16-13-21)24-11-10-20(25(29)30)18-23(24)26-34(31,32)22-8-5-4-6-9-22;3-2(4,5)1(6)7/h4-6,8-11,18-19,21,26H,7,12-17H2,1-3H3,(H,29,30);(H,6,7)
• InChIKey: RDPKNXWDBHQIRY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146056057) is 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CC(C)OCCCN(C)C1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RDPKNXWDBHQIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S.C2HF3O2/c1-19(2)33-17-7-14-27(3)21-12-15-28(16-13-21)24-11-10-20(25(29)30)18-23(24)26-34(31,32)22-8-5-4-6-9-22;3-2(4,5)1(6)7/h4-6,8-11,18-19,21,26H,7,12-17H2,1-3H3,(H,29,30);(H,6,7).

What are the key properties of 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 603.66 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).