5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C26H35N3O4S — CID 92887985

About 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92887985) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• PubChem CID: 92887985
• Molecular Formula: C26H35N3O4S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.23
• IUPAC Name: 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C26H35N3O4S/c1-19(2)21-7-10-23(11-8-21)34(32,33)27-22-9-12-25(24(16-22)26(30)31)29-15-5-6-20(18-29)17-28-13-3-4-14-28/h7-12,16,19-20,27H,3-6,13-15,17-18H2,1-2H3,(H,30,31)/t20-/m1/s1
• InChIKey: ZBHDLCRIUYVEHU-HXUWFJFHSA-N
• XLogP: 4.62
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The IUPAC name of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92887985) is 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

What is the SMILES notation for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The canonical SMILES for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The InChIKey is ZBHDLCRIUYVEHU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19(2)21-7-10-23(11-8-21)34(32,33)27-22-9-12-25(24(16-22)26(30)31)29-15-5-6-20(18-29)17-28-13-3-4-14-28/h7-12,16,19-20,27H,3-6,13-15,17-18H2,1-2H3,(H,30,31)/t20-/m1/s1.

What are the key properties of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 485.65 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).