[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate

C20H18N4O6S2 — CID 43040230

IUPAC[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H18N4O6S2/c25-19(22-9-11-23(12-10-22)20-21-8-13-31-20)15-4-6-17(7-5-15)30-32(28,29)18-3-1-2-16(14-18)24(26)27/h1-8,13-14H,9-12H2
InChIKeyNNXICRXIDNAMCW-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.78
Rot. Bonds6

About [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate

[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 43040230) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID43040230
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H18N4O6S2/c25-19(22-9-11-23(12-10-22)20-21-8-13-31-20)15-4-6-17(7-5-15)30-32(28,29)18-3-1-2-16(14-18)24(26)27/h1-8,13-14H,9-12H2
InChIKeyNNXICRXIDNAMCW-UHFFFAOYSA-N
XLogP2.78
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 43004636
(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 24675826
benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
CID 174575129
4-acetyl-N-[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 43040246
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18138990

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate (CID 43040230) is [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate is O=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(c2nccs2)CC1.
What is the InChIKey of [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is NNXICRXIDNAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c25-19(22-9-11-23(12-10-22)20-21-8-13-31-20)15-4-6-17(7-5-15)30-32(28,29)18-3-1-2-16(14-18)24(26)27/h1-8,13-14H,9-12H2.
What are the key properties of [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 474.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 43040230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).