N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide

C12H12N4O6S — CID 122304240

IUPACN-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
SMILESCOc1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)n1
InChIInChI=1S/C12H12N4O6S/c1-21-11-10(7-13-12(14-11)22-2)15-23(19,20)9-5-3-4-8(6-9)16(17)18/h3-7,15H,1-2H3
InChIKeyJIJIWMQZOYFPQT-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.20
Rot. Bonds6

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

N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide (PubChem CID 122304240) has the molecular formula C12H12N4O6S and a molecular weight of 340.32 g/mol. Its IUPAC name is N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
PubChem CID122304240
Molecular FormulaC12H12N4O6S
Molecular Weight340.32 g/mol
Exact Mass340.05
IUPAC NameN-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
SMILESCOc1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)n1
InChIInChI=1S/C12H12N4O6S/c1-21-11-10(7-13-12(14-11)22-2)15-23(19,20)9-5-3-4-8(6-9)16(17)18/h3-7,15H,1-2H3
InChIKeyJIJIWMQZOYFPQT-UHFFFAOYSA-N
XLogP1.20
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.20
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

N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122304242
N-(2,4-dimethoxypyrimidin-5-yl)-4-phenylbenzenesulfonamide
CID 122303990
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122304201
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
3-nitro-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 110634701
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide (CID 122304240) is N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide is COc1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)n1.
What is the InChIKey of N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide?
The InChIKey is JIJIWMQZOYFPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S/c1-21-11-10(7-13-12(14-11)22-2)15-23(19,20)9-5-3-4-8(6-9)16(17)18/h3-7,15H,1-2H3.
What are the key properties of N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide?
N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide has a molecular weight of 340.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122304240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).