1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone

C26H27NO5S — CID 123194744

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone (PubChem CID 123194744) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
• PubChem CID: 123194744
• Molecular Formula: C26H27NO5S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.16
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
• SMILES: CN(C)S(O)(O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1
• InChI: InChI=1S/C26H27NO5S/c1-27(2)33(29,30)22-8-4-7-20(15-22)19-6-3-5-18(13-19)14-25(28)26(11-12-26)21-9-10-23-24(16-21)32-17-31-23/h3-10,13,15-16,29-30H,11-12,14,17H2,1-2H3
• InChIKey: GHMDLVVJDCZUNY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone (CID 123194744) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone is CN(C)S(O)(O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone?

The InChIKey is GHMDLVVJDCZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-27(2)33(29,30)22-8-4-7-20(15-22)19-6-3-5-18(13-19)14-25(28)26(11-12-26)21-9-10-23-24(16-21)32-17-31-23/h3-10,13,15-16,29-30H,11-12,14,17H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone has a molecular weight of 465.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 123194744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).