3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C25H33N3O5S — CID 92888089

About 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92888089) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• PubChem CID: 92888089
• Molecular Formula: C25H33N3O5S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC[C@H](CN3CCCC3)C2)cc1
• InChI: InChI=1S/C25H33N3O5S/c1-2-33-21-8-10-22(11-9-21)34(31,32)26-23-16-20(25(29)30)7-12-24(23)28-15-5-6-19(18-28)17-27-13-3-4-14-27/h7-12,16,19,26H,2-6,13-15,17-18H2,1H3,(H,29,30)/t19-/m1/s1
• InChIKey: SGPFSTKERYAJNF-LJQANCHMSA-N
• XLogP: 3.90
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The IUPAC name of 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92888089) is 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

What is the SMILES notation for 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The canonical SMILES for 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC[C@H](CN3CCCC3)C2)cc1.

What is the InChIKey of 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The InChIKey is SGPFSTKERYAJNF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-2-33-21-8-10-22(11-9-21)34(31,32)26-23-16-20(25(29)30)7-12-24(23)28-15-5-6-19(18-28)17-27-13-3-4-14-27/h7-12,16,19,26H,2-6,13-15,17-18H2,1H3,(H,29,30)/t19-/m1/s1.

What are the key properties of 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 487.62 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92888089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).