N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide

C19H23N4O5S+ — CID 7334225

IUPACN-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H22N4O5S/c1-15(24)20-17-6-8-18(9-7-17)29(27,28)22-12-10-21(11-13-22)14-16-4-2-3-5-19(16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1
InChIKeyUJRSELYEFANRFK-UHFFFAOYSA-O
MW419.48 g/mol
LogP0.64
Rot. Bonds6

About N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (PubChem CID 7334225) has the molecular formula C19H23N4O5S+ and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
PubChem CID7334225
Molecular FormulaC19H23N4O5S+
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC NameN-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H22N4O5S/c1-15(24)20-17-6-8-18(9-7-17)29(27,28)22-12-10-21(11-13-22)14-16-4-2-3-5-19(16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1
InChIKeyUJRSELYEFANRFK-UHFFFAOYSA-O
XLogP0.64
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4122064
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitrophenoxy)acetamide
CID 4931080
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (CID 7334225) is N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The InChIKey is UJRSELYEFANRFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O5S/c1-15(24)20-17-6-8-18(9-7-17)29(27,28)22-12-10-21(11-13-22)14-16-4-2-3-5-19(16)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1.
What are the key properties of N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 7334225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).