N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide

C12H12N4O5S — CID 122302186

IUPACN-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
SMILESCCOc1ncc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H12N4O5S/c1-2-21-12-13-7-9(8-14-12)15-22(19,20)11-5-3-10(4-6-11)16(17)18/h3-8,15H,2H2,1H3
InChIKeyDEZFCIQYXNYABU-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.58
Rot. Bonds6

About N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide

N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 122302186) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
PubChem CID122302186
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC NameN-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
SMILESCCOc1ncc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H12N4O5S/c1-2-21-12-13-7-9(8-14-12)15-22(19,20)11-5-3-10(4-6-11)16(17)18/h3-8,15H,2H2,1H3
InChIKeyDEZFCIQYXNYABU-UHFFFAOYSA-N
XLogP1.58
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.58
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

4-nitro-N-(2-phenoxypyrimidin-5-yl)benzenesulfonamide
CID 122302577
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
N-(2-ethoxypyrimidin-5-yl)-3-methylbenzenesulfonamide
CID 122301871
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-(2-ethoxypyrimidin-5-yl)-3-fluorobenzenesulfonamide
CID 122301898
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-(2-ethoxypyrimidin-5-yl)-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122302129

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide (CID 122302186) is N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide is CCOc1ncc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is DEZFCIQYXNYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-2-21-12-13-7-9(8-14-12)15-22(19,20)11-5-3-10(4-6-11)16(17)18/h3-8,15H,2H2,1H3.
What are the key properties of N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide?
N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide has a molecular weight of 324.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122302186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).