1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone

C30H31NO5S — CID 160553321

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone (PubChem CID 160553321) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone
• PubChem CID: 160553321
• Molecular Formula: C30H31NO5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.19
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone
• SMILES: O=C(Cc1cccc(-c2ccc(S(=O)N3CCCCC3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C30H31NO5S/c32-19-25-6-1-2-15-31(25)37(34)26-10-7-22(8-11-26)23-5-3-4-21(16-23)17-29(33)30(13-14-30)24-9-12-27-28(18-24)36-20-35-27/h3-5,7-12,16,18,25,32H,1-2,6,13-15,17,19-20H2
• InChIKey: QYIYMAKKGJRSRI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone (CID 160553321) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone is O=C(Cc1cccc(-c2ccc(S(=O)N3CCCCC3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone?

The InChIKey is QYIYMAKKGJRSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c32-19-25-6-1-2-15-31(25)37(34)26-10-7-22(8-11-26)23-5-3-4-21(16-23)17-29(33)30(13-14-30)24-9-12-27-28(18-24)36-20-35-27/h3-5,7-12,16,18,25,32H,1-2,6,13-15,17,19-20H2.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone has a molecular weight of 517.65 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone is sourced from PubChem (CID 160553321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).