[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

C24H29N3O5S — CID 1039919

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H29N3O5S/c28-24(20-5-7-21(8-6-20)33(29,30)27-10-2-1-3-11-27)26-14-12-25(13-15-26)17-19-4-9-22-23(16-19)32-18-31-22/h4-9,16H,1-3,10-15,17-18H2
InChIKeyAEFMNEBWJGCVNR-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.55
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 1039919) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID1039919
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H29N3O5S/c28-24(20-5-7-21(8-6-20)33(29,30)27-10-2-1-3-11-27)26-14-12-25(13-15-26)17-19-4-9-22-23(16-19)32-18-31-22/h4-9,16H,1-3,10-15,17-18H2
InChIKeyAEFMNEBWJGCVNR-UHFFFAOYSA-N
XLogP2.55
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 1039919) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is AEFMNEBWJGCVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c28-24(20-5-7-21(8-6-20)33(29,30)27-10-2-1-3-11-27)26-14-12-25(13-15-26)17-19-4-9-22-23(16-19)32-18-31-22/h4-9,16H,1-3,10-15,17-18H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 471.58 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 1039919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).