N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide

C13H13N5O8S — CID 122304242

IUPACN-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCOc1ncc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(OC)n1
InChIInChI=1S/C13H13N5O8S/c1-7-10(17(19)20)4-8(5-11(7)18(21)22)27(23,24)16-9-6-14-13(26-3)15-12(9)25-2/h4-6,16H,1-3H3
InChIKeyALYBPHJUFUGQDE-UHFFFAOYSA-N
MW399.34 g/mol
LogP1.42
Rot. Bonds7

About N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide

N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 122304242) has the molecular formula C13H13N5O8S and a molecular weight of 399.34 g/mol. Its IUPAC name is N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID122304242
Molecular FormulaC13H13N5O8S
Molecular Weight399.34 g/mol
Exact Mass399.05
IUPAC NameN-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCOc1ncc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(OC)n1
InChIInChI=1S/C13H13N5O8S/c1-7-10(17(19)20)4-8(5-11(7)18(21)22)27(23,24)16-9-6-14-13(26-3)15-12(9)25-2/h4-6,16H,1-3H3
InChIKeyALYBPHJUFUGQDE-UHFFFAOYSA-N
XLogP1.42
TPSA176.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
CID 122304240
N-(2,4-dimethoxypyrimidin-5-yl)-4-phenylbenzenesulfonamide
CID 122303990
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122304201
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122356193
N-(2,4-dimethoxypyrimidin-5-yl)-1-ethyl-2-methylimidazole-4-sulfonamide
CID 122304210
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
3-chloro-N-(2-methoxy-5-methylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8513789
4-methyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzenesulfonamide
CID 40998580
N-(2,4-diethoxypyrimidin-5-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 122304353
N-[2-(2,4-dimethoxypyrimidin-5-yl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 101107697
N-[4-methoxy-2-[2-(propylamino)ethoxy]pyrimidin-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 66720161
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide (CID 122304242) is N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide is COc1ncc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)c(OC)n1.
What is the InChIKey of N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is ALYBPHJUFUGQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O8S/c1-7-10(17(19)20)4-8(5-11(7)18(21)22)27(23,24)16-9-6-14-13(26-3)15-12(9)25-2/h4-6,16H,1-3H3.
What are the key properties of N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide?
N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 399.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 122304242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).