5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C16H15ClF3N3O6S2 — CID 146054547

About 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054547) has the molecular formula C16H15ClF3N3O6S2 and a molecular weight of 501.89 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054547
• Molecular Formula: C16H15ClF3N3O6S2
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.00
• IUPAC Name: 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCC1
• InChI: InChI=1S/C14H14ClN3O4S2.C2HF3O2/c15-11-3-4-12(23-11)24(21,22)17-9-7-10(14(19)20)13(16-8-9)18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,7-8,17H,1-2,5-6H2,(H,19,20);(H,6,7)
• InChIKey: KZNFCJMSFSRLLP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054547) is 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCC1.

What is the InChIKey of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KZNFCJMSFSRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S2.C2HF3O2/c15-11-3-4-12(23-11)24(21,22)17-9-7-10(14(19)20)13(16-8-9)18-5-1-2-6-18;3-2(4,5)1(6)7/h3-4,7-8,17H,1-2,5-6H2,(H,19,20);(H,6,7).

What are the key properties of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 501.89 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-pyrrolidin-1-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).