[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate

C21H18N2O6S2 — CID 43004636

IUPAC[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
SMILESO=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCC1c1cccs1
InChIInChI=1S/C21H18N2O6S2/c24-21(22-12-2-6-19(22)20-7-3-13-30-20)15-8-10-17(11-9-15)29-31(27,28)18-5-1-4-16(14-18)23(25)26/h1,3-5,7-11,13-14,19H,2,6,12H2
InChIKeyYBBASVHJCBEVLL-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.40
Rot. Bonds6

About [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate

[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate (PubChem CID 43004636) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
PubChem CID43004636
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Name[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
SMILESO=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCC1c1cccs1
InChIInChI=1S/C21H18N2O6S2/c24-21(22-12-2-6-19(22)20-7-3-13-30-20)15-8-10-17(11-9-15)29-31(27,28)18-5-1-4-16(14-18)23(25)26/h1,3-5,7-11,13-14,19H,2,6,12H2
InChIKeyYBBASVHJCBEVLL-UHFFFAOYSA-N
XLogP4.40
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
N-(3-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 24626868
N,N-diethyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51152885
[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43040230
N-tert-butyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51165544
N-methyl-N-phenyl-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 42907938
(3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 8916314
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-amino-5-nitrobenzoate
CID 55371379
4-ethoxy-N-[3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55349589
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561

Frequently Asked Questions

What is the IUPAC name of [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate (CID 43004636) is [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate is O=C(c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCC1c1cccs1.
What is the InChIKey of [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
The InChIKey is YBBASVHJCBEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c24-21(22-12-2-6-19(22)20-7-3-13-30-20)15-8-10-17(11-9-15)29-31(27,28)18-5-1-4-16(14-18)23(25)26/h1,3-5,7-11,13-14,19H,2,6,12H2.
What are the key properties of [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate?
[4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate has a molecular weight of 458.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 43004636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).