N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C22H34N4O5S — CID 11317280

About N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 11317280) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 11317280
• Molecular Formula: C22H34N4O5S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: O=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cccc2c1OCCO2
• InChI: InChI=1S/C22H34N4O5S/c27-22(19-3-1-4-20-21(19)31-15-14-30-20)24-17-18-5-10-25(11-6-18)9-2-16-32(28,29)26-12-7-23-8-13-26/h1,3-4,18,23H,2,5-17H2,(H,24,27)
• InChIKey: SOTGMDWAHFUQPD-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 11317280) is N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cccc2c1OCCO2.

What is the InChIKey of N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is SOTGMDWAHFUQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S/c27-22(19-3-1-4-20-21(19)31-15-14-30-20)24-17-18-5-10-25(11-6-18)9-2-16-32(28,29)26-12-7-23-8-13-26/h1,3-4,18,23H,2,5-17H2,(H,24,27).

What are the key properties of N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 11317280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).