[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone

C24H29FN3O5S+ — CID 6963945

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H28FN3O5S/c25-20-2-4-21(5-3-20)34(30,31)28-9-7-19(8-10-28)24(29)27-13-11-26(12-14-27)16-18-1-6-22-23(15-18)33-17-32-22/h1-6,15,19H,7-14,16-17H2/p+1
InChIKeyMHTOKFLBFMAGBT-UHFFFAOYSA-O
MW490.58 g/mol
LogP0.88
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 6963945) has the molecular formula C24H29FN3O5S+ and a molecular weight of 490.58 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID6963945
Molecular FormulaC24H29FN3O5S+
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H28FN3O5S/c25-20-2-4-21(5-3-20)34(30,31)28-9-7-19(8-10-28)24(29)27-13-11-26(12-14-27)16-18-1-6-22-23(15-18)33-17-32-22/h1-6,15,19H,7-14,16-17H2/p+1
InChIKeyMHTOKFLBFMAGBT-UHFFFAOYSA-O
XLogP0.88
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46086764
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium
CID 4663163
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone (CID 6963945) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is MHTOKFLBFMAGBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28FN3O5S/c25-20-2-4-21(5-3-20)34(30,31)28-9-7-19(8-10-28)24(29)27-13-11-26(12-14-27)16-18-1-6-22-23(15-18)33-17-32-22/h1-6,15,19H,7-14,16-17H2/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 490.58 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 6963945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).