N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide

C15H17N5O7S — CID 122356193

IUPACN-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCCOc1nc(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C15H17N5O7S/c1-5-27-15-16-9(3)14(10(4)17-15)18-28(25,26)11-6-12(19(21)22)8(2)13(7-11)20(23)24/h6-7,18H,5H2,1-4H3
InChIKeyKWSRNKSNCXRRMW-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.42
Rot. Bonds7

About N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide

N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 122356193) has the molecular formula C15H17N5O7S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID122356193
Molecular FormulaC15H17N5O7S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC NameN-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCCOc1nc(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C15H17N5O7S/c1-5-27-15-16-9(3)14(10(4)17-15)18-28(25,26)11-6-12(19(21)22)8(2)13(7-11)20(23)24/h6-7,18H,5H2,1-4H3
InChIKeyKWSRNKSNCXRRMW-UHFFFAOYSA-N
XLogP2.42
TPSA167.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-ethylbenzenesulfonamide
CID 121137078
N-[4-[(2-ethoxy-4,6-dimethylpyrimidin-5-yl)sulfamoyl]phenyl]acetamide
CID 122355933
3-chloro-N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methoxybenzenesulfonamide
CID 122356165
N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122304242
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 18575938
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
CID 122302186
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122325620
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 46497692

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide (CID 122356193) is N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide is CCOc1nc(C)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(C)n1.
What is the InChIKey of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is KWSRNKSNCXRRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O7S/c1-5-27-15-16-9(3)14(10(4)17-15)18-28(25,26)11-6-12(19(21)22)8(2)13(7-11)20(23)24/h6-7,18H,5H2,1-4H3.
What are the key properties of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 411.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 122356193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).