1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide

C8H8ClN5O5S — CID 168719060

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)C1CC(=O)N(c2nc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C8H8ClN5O5S/c9-8-11-2-5(14(16)17)7(12-8)13-3-4(1-6(13)15)20(10,18)19/h2,4H,1,3H2,(H2,10,18,19)
InChIKeyJIYMGDJYVBTBHD-UHFFFAOYSA-N
MW321.70 g/mol
LogP-0.57
Rot. Bonds3

About 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide

1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168719060) has the molecular formula C8H8ClN5O5S and a molecular weight of 321.70 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
PubChem CID168719060
Molecular FormulaC8H8ClN5O5S
Molecular Weight321.70 g/mol
Exact Mass320.99
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)C1CC(=O)N(c2nc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C8H8ClN5O5S/c9-8-11-2-5(14(16)17)7(12-8)13-3-4(1-6(13)15)20(10,18)19/h2,4H,1,3H2,(H2,10,18,19)
InChIKeyJIYMGDJYVBTBHD-UHFFFAOYSA-N
XLogP-0.57
TPSA149.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 5-0.57
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'}

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Related Compounds

1-(5-amino-2-chloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719034
1-(5-bromo-2-chloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719055
1-(2-chloro-5-nitropyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663794
1-(5-bromo-3-chloropyrazin-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719093
1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712631
1-(3-bromo-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719105
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717595
1-(5-chloro-3-hydroxy-2-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718581
1-(3-amino-6-bromopyrazin-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719062
1-(5-chloro-3-methoxypyrazin-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717468
1-(4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719537
[1-(6-chloro-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682809

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide (CID 168719060) is 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide is NS(=O)(=O)C1CC(=O)N(c2nc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is JIYMGDJYVBTBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O5S/c9-8-11-2-5(14(16)17)7(12-8)13-3-4(1-6(13)15)20(10,18)19/h2,4H,1,3H2,(H2,10,18,19).
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide?
1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 321.70 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168719060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).