3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one

C21H30N2O5S — CID 9496635

About 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one

3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 9496635) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one
• PubChem CID: 9496635
• Molecular Formula: C21H30N2O5S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.19
• IUPAC Name: 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one
• SMILES: O=C(CCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C21H30N2O5S/c24-21(9-6-17-4-2-1-3-5-17)22-10-12-23(13-11-22)29(25,26)18-7-8-19-20(16-18)28-15-14-27-19/h7-8,16-17H,1-6,9-15H2
• InChIKey: BTMNKZDFWMFZOO-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one (CID 9496635) is 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one is O=C(CCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one?

The InChIKey is BTMNKZDFWMFZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c24-21(9-6-17-4-2-1-3-5-17)22-10-12-23(13-11-22)29(25,26)18-7-8-19-20(16-18)28-15-14-27-19/h7-8,16-17H,1-6,9-15H2.

What are the key properties of 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one?

3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 422.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9496635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).