4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one

C10H8N4O5S — CID 68730723

IUPAC4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one
SMILESNc1ccn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1
InChIInChI=1S/C10H8N4O5S/c11-9-5-6-13(10(15)12-9)20(18,19)8-3-1-7(2-4-8)14(16)17/h1-6H,(H2,11,12,15)
InChIKeyBRCFTPXGBBMJQU-UHFFFAOYSA-N
MW296.26 g/mol
LogP-0.03
Rot. Bonds3

About 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one

4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one (PubChem CID 68730723) has the molecular formula C10H8N4O5S and a molecular weight of 296.26 g/mol. Its IUPAC name is 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one
PubChem CID68730723
Molecular FormulaC10H8N4O5S
Molecular Weight296.26 g/mol
Exact Mass296.02
IUPAC Name4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one
SMILESNc1ccn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1
InChIInChI=1S/C10H8N4O5S/c11-9-5-6-13(10(15)12-9)20(18,19)8-3-1-7(2-4-8)14(16)17/h1-6H,(H2,11,12,15)
InChIKeyBRCFTPXGBBMJQU-UHFFFAOYSA-N
XLogP-0.03
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-nitrophenyl)sulfonylimidazol-2-amine
CID 97349476
2-methyl-4-nitro-1-(4-nitrophenyl)sulfonylimidazole
CID 42644918
1-(4-nitrophenyl)sulfonylpyrazole
CID 737698
1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine
CID 102164328
1-(4-nitrophenyl)sulfonylimidazole
CID 3563121
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
CID 175772702
1-(3-nitrophenyl)sulfonylpyrazol-3-amine
CID 110868070
1-(4-chlorophenyl)sulfonyl-3-(4-nitrobenzoyl)imidazol-2-one
CID 8593869
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one?
The IUPAC name of 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one (CID 68730723) is 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one is Nc1ccn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n1.
What is the InChIKey of 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one?
The InChIKey is BRCFTPXGBBMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5S/c11-9-5-6-13(10(15)12-9)20(18,19)8-3-1-7(2-4-8)14(16)17/h1-6H,(H2,11,12,15).
What are the key properties of 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one?
4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one has a molecular weight of 296.26 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one is sourced from PubChem (CID 68730723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).