2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid

C32H29NO7S — CID 160832583

About 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid

2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid (PubChem CID 160832583) has the molecular formula C32H29NO7S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
• PubChem CID: 160832583
• Molecular Formula: C32H29NO7S
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.17
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
• SMILES: CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C32H29NO7S/c1-2-5-21-10-15-25(16-11-21)41(37,38)33-31(34)28(24-14-17-29-30(19-24)40-20-39-29)18-22-8-12-23(13-9-22)26-6-3-4-7-27(26)32(35)36/h3-4,6-17,19,28H,2,5,18,20H2,1H3,(H,33,34)(H,35,36)
• InChIKey: XGVQTMJPAASEME-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid (CID 160832583) is 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid is CCCc1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid?

The InChIKey is XGVQTMJPAASEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7S/c1-2-5-21-10-15-25(16-11-21)41(37,38)33-31(34)28(24-14-17-29-30(19-24)40-20-39-29)18-22-8-12-23(13-9-22)26-6-3-4-7-27(26)32(35)36/h3-4,6-17,19,28H,2,5,18,20H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid?

2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid has a molecular weight of 571.65 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 160832583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).