5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C21H30F3N3O6S — CID 146055487

About 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055487) has the molecular formula C21H30F3N3O6S and a molecular weight of 509.55 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055487
• Molecular Formula: C21H30F3N3O6S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.18
• IUPAC Name: 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)Nc1ccc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3O4S.C2HF3O2/c1-2-27(25,26)20-16-7-8-18(17(12-16)19(23)24)22-11-5-6-15(14-22)13-21-9-3-4-10-21;3-2(4,5)1(6)7/h7-8,12,15,20H,2-6,9-11,13-14H2,1H3,(H,23,24);(H,6,7)
• InChIKey: POUZSXKYEDXYEQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	3.09
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-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055487) is 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCS(=O)(=O)Nc1ccc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is POUZSXKYEDXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S.C2HF3O2/c1-2-27(25,26)20-16-7-8-18(17(12-16)19(23)24)22-11-5-6-15(14-22)13-21-9-3-4-10-21;3-2(4,5)1(6)7/h7-8,12,15,20H,2-6,9-11,13-14H2,1H3,(H,23,24);(H,6,7).

What are the key properties of 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 509.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).