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

C19H19F2N4O7S+ — CID 2407036

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H18F2N4O7S/c20-19(21)31-15-6-5-13(11-16(15)32-19)22-18(26)12-23-7-9-24(10-8-23)33(29,30)17-4-2-1-3-14(17)25(27)28/h1-6,11H,7-10,12H2,(H,22,26)/p+1
InChIKeyNMYDJAHZMZBAIS-UHFFFAOYSA-O
MW485.45 g/mol
LogP0.44
Rot. Bonds6

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2407036) has the molecular formula C19H19F2N4O7S+ and a molecular weight of 485.45 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2407036
Molecular FormulaC19H19F2N4O7S+
Molecular Weight485.45 g/mol
Exact Mass485.09
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H18F2N4O7S/c20-19(21)31-15-6-5-13(11-16(15)32-19)22-18(26)12-23-7-9-24(10-8-23)33(29,30)17-4-2-1-3-14(17)25(27)28/h1-6,11H,7-10,12H2,(H,22,26)/p+1
InChIKeyNMYDJAHZMZBAIS-UHFFFAOYSA-O
XLogP0.44
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725061
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 9131234
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8015411
1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9286826
N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2685906
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2407036) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is NMYDJAHZMZBAIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F2N4O7S/c20-19(21)31-15-6-5-13(11-16(15)32-19)22-18(26)12-23-7-9-24(10-8-23)33(29,30)17-4-2-1-3-14(17)25(27)28/h1-6,11H,7-10,12H2,(H,22,26)/p+1.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 485.45 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2407036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).