5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C27H37N3O4S — CID 50766893

About 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 50766893) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• PubChem CID: 50766893
• Molecular Formula: C27H37N3O4S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C27H37N3O4S/c1-27(2,3)21-8-11-23(12-9-21)35(33,34)28-22-10-13-25(24(17-22)26(31)32)30-16-6-7-20(19-30)18-29-14-4-5-15-29/h8-13,17,20,28H,4-7,14-16,18-19H2,1-3H3,(H,31,32)
• InChIKey: SJGAMVBQBORROV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	4.80
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-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 50766893) is 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

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

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1.

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

The InChIKey is SJGAMVBQBORROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-27(2,3)21-8-11-23(12-9-21)35(33,34)28-22-10-13-25(24(17-22)26(31)32)30-16-6-7-20(19-30)18-29-14-4-5-15-29/h8-13,17,20,28H,4-7,14-16,18-19H2,1-3H3,(H,31,32).

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

5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 499.68 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 50766893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).