[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate

C22H19N3O5S — CID 75478912

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)Oc2ccc(N3CCCC3=O)cc2)cc1)c1ccncc1
InChIInChI=1S/C22H19N3O5S/c26-21-2-1-15-25(21)18-5-7-19(8-6-18)30-31(28,29)20-9-3-17(4-10-20)24-22(27)16-11-13-23-14-12-16/h3-14H,1-2,15H2,(H,24,27)
InChIKeyYNVGOSNVJZEAQW-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.23
Rot. Bonds6

About [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate

[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate (PubChem CID 75478912) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
PubChem CID75478912
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)Oc2ccc(N3CCCC3=O)cc2)cc1)c1ccncc1
InChIInChI=1S/C22H19N3O5S/c26-21-2-1-15-25(21)18-5-7-19(8-6-18)30-31(28,29)20-9-3-17(4-10-20)24-22(27)16-11-13-23-14-12-16/h3-14H,1-2,15H2,(H,24,27)
InChIKeyYNVGOSNVJZEAQW-UHFFFAOYSA-N
XLogP3.23
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9412020
4-acetamido-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 78788340
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 8747295
N-(4-ethylsulfonylphenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 39862925
4-(benzenesulfonamido)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 28578210
4-(carbamoylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26127679
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
4-(2-oxopyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7922377
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
3,5-dimethoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686372
3-(2-oxopyrrolidin-1-yl)-N-pyridin-4-ylbenzamide
CID 51251631
(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769081

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate (CID 75478912) is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate is O=C(Nc1ccc(S(=O)(=O)Oc2ccc(N3CCCC3=O)cc2)cc1)c1ccncc1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate?
The InChIKey is YNVGOSNVJZEAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-21-2-1-15-25(21)18-5-7-19(8-6-18)30-31(28,29)20-9-3-17(4-10-20)24-22(27)16-11-13-23-14-12-16/h3-14H,1-2,15H2,(H,24,27).
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate has a molecular weight of 437.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate is sourced from PubChem (CID 75478912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).