1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate

C29H31NO5S — CID 162020736

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate (PubChem CID 162020736) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
• PubChem CID: 162020736
• Molecular Formula: C29H31NO5S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
• SMILES: O.O=C(Cc1cccc(-c2ccc(S(=O)N3CCCCC3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H29NO4S.H2O/c31-28(29(13-14-29)24-9-12-26-27(19-24)34-20-33-26)18-21-5-4-6-23(17-21)22-7-10-25(11-8-22)35(32)30-15-2-1-3-16-30;/h4-12,17,19H,1-3,13-16,18,20H2;1H2
• InChIKey: AQTPMIXYQKLIGO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate (CID 162020736) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate is O.O=C(Cc1cccc(-c2ccc(S(=O)N3CCCCC3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.

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

The InChIKey is AQTPMIXYQKLIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S.H2O/c31-28(29(13-14-29)24-9-12-26-27(19-24)34-20-33-26)18-21-5-4-6-23(17-21)22-7-10-25(11-8-22)35(32)30-15-2-1-3-16-30;/h4-12,17,19H,1-3,13-16,18,20H2;1H2.

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate has a molecular weight of 505.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate is sourced from PubChem (CID 162020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).