N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C20H24N3O5S+ — CID 8742898

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-15-2-5-17(6-3-15)29(25,26)23-10-8-22(9-11-23)13-20(24)21-16-4-7-18-19(12-16)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)/p+1
InChIKeyUZLWIYVMTLUXLI-UHFFFAOYSA-O
MW418.50 g/mol
LogP0.25
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8742898) has the molecular formula C20H24N3O5S+ and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8742898
Molecular FormulaC20H24N3O5S+
Molecular Weight418.50 g/mol
Exact Mass418.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-15-2-5-17(6-3-15)29(25,26)23-10-8-22(9-11-23)13-20(24)21-16-4-7-18-19(12-16)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)/p+1
InChIKeyUZLWIYVMTLUXLI-UHFFFAOYSA-O
XLogP0.25
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7243136
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 6971322
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3237119
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8742898) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is UZLWIYVMTLUXLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O5S/c1-15-2-5-17(6-3-15)29(25,26)23-10-8-22(9-11-23)13-20(24)21-16-4-7-18-19(12-16)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 418.50 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8742898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).