N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide

C12H12N4O4S — CID 3276344

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H12N4O4S/c1-8-7-9(2)14-12(13-8)15-21(19,20)11-5-3-10(4-6-11)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKeyYIIHPIGMCBQDRD-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.80
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 3276344) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide
PubChem CID3276344
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H12N4O4S/c1-8-7-9(2)14-12(13-8)15-21(19,20)11-5-3-10(4-6-11)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKeyYIIHPIGMCBQDRD-UHFFFAOYSA-N
XLogP1.80
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Sulfamethazine
CID 5327
Sulfamerazine
CID 5325
Sulfisomidine
CID 5343
Sulfamethazine Sodium
CID 13456556
N4-Acetylsulfamethazine
CID 66855
Sulfaclomide
CID 71168
4,6-dimethyl-N-(4-nitrophenyl)pyrimidin-2-amine
CID 4427235
Ro 04-6790
CID 5312145
Sulfamerazine Sodium
CID 15899899
Sulfabromomethazine
CID 8310
N-(6-methylpyridin-2-yl)-4-nitrobenzenesulfonamide
CID 776892
1-(4,6-Dimethyl-2-pyrimidinyl)-3-(p-nitrophenyl)guanidine
CID 5727345

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide (CID 3276344) is N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is YIIHPIGMCBQDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-8-7-9(2)14-12(13-8)15-21(19,20)11-5-3-10(4-6-11)16(17)18/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 308.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 3276344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).