3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione

C16H21N5O6S — CID 55860399

IUPAC3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N5O6S/c22-15-12-17-16(23)20(15)7-3-6-18-8-10-19(11-9-18)28(26,27)14-5-2-1-4-13(14)21(24)25/h1-2,4-5H,3,6-12H2,(H,17,23)
InChIKeyMCOGAHRSXGEEPH-UHFFFAOYSA-N
MW411.44 g/mol
LogP-0.16
Rot. Bonds7

About 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione

3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione (PubChem CID 55860399) has the molecular formula C16H21N5O6S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
PubChem CID55860399
Molecular FormulaC16H21N5O6S
Molecular Weight411.44 g/mol
Exact Mass411.12
IUPAC Name3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21N5O6S/c22-15-12-17-16(23)20(15)7-3-6-18-8-10-19(11-9-18)28(26,27)14-5-2-1-4-13(14)21(24)25/h1-2,4-5H,3,6-12H2,(H,17,23)
InChIKeyMCOGAHRSXGEEPH-UHFFFAOYSA-N
XLogP-0.16
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 55861423
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione
CID 29429231
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 7112030
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 99720006
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione (CID 55860399) is 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione?
The InChIKey is MCOGAHRSXGEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O6S/c22-15-12-17-16(23)20(15)7-3-6-18-8-10-19(11-9-18)28(26,27)14-5-2-1-4-13(14)21(24)25/h1-2,4-5H,3,6-12H2,(H,17,23).
What are the key properties of 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione?
3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 411.44 g/mol, XLogP of -0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55860399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).