[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

C20H19N5O5S2 — CID 34234262

IUPAC[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19N5O5S2/c26-19(17-14-21-20(31)24(17)15-6-2-1-3-7-15)22-10-12-23(13-11-22)32(29,30)18-9-5-4-8-16(18)25(27)28/h1-9,14H,10-13H2,(H,21,31)
InChIKeyHHLYDOOSLDJRQL-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.59
Rot. Bonds5

About [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 34234262) has the molecular formula C20H19N5O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
PubChem CID34234262
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC Name[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19N5O5S2/c26-19(17-14-21-20(31)24(17)15-6-2-1-3-7-15)22-10-12-23(13-11-22)32(29,30)18-9-5-4-8-16(18)25(27)28/h1-9,14H,10-13H2,(H,21,31)
InChIKeyHHLYDOOSLDJRQL-UHFFFAOYSA-N
XLogP2.59
TPSA121.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 17485339
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 25343053
azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone
CID 17499581
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The IUPAC name of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 34234262) is [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.
What is the SMILES notation for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The canonical SMILES for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The InChIKey is HHLYDOOSLDJRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c26-19(17-14-21-20(31)24(17)15-6-2-1-3-7-15)22-10-12-23(13-11-22)32(29,30)18-9-5-4-8-16(18)25(27)28/h1-9,14H,10-13H2,(H,21,31).
What are the key properties of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 473.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 34234262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).