N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide

C13H14N4O4S — CID 122151055

IUPACN,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)nn1
InChIInChI=1S/C13H14N4O4S/c1-9-8-11(5-6-12(9)17(18)19)22(20,21)16(3)13-7-4-10(2)14-15-13/h4-8H,1-3H3
InChIKeyJPKQTQOWQYCUMG-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.83
Rot. Bonds4

About N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide

N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide (PubChem CID 122151055) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide
PubChem CID122151055
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)nn1
InChIInChI=1S/C13H14N4O4S/c1-9-8-11(5-6-12(9)17(18)19)22(20,21)16(3)13-7-4-10(2)14-15-13/h4-8H,1-3H3
InChIKeyJPKQTQOWQYCUMG-UHFFFAOYSA-N
XLogP1.83
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
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

N,4-dimethyl-3-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 99802703
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
2-(3-methyl-4-nitrophenyl)sulfonyl-1H-imidazole
CID 58962404
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1,1-dimethyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 54538620
4-methoxy-N,3-dimethyl-N-pyridin-2-ylbenzenesulfonamide
CID 56816994
3-fluoro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098
4-(aminomethyl)-N,3-dimethyl-N-pyridin-2-ylbenzenesulfonamide
CID 106919095

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide (CID 122151055) is N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)nn1.
What is the InChIKey of N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide?
The InChIKey is JPKQTQOWQYCUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-9-8-11(5-6-12(9)17(18)19)22(20,21)16(3)13-7-4-10(2)14-15-13/h4-8H,1-3H3.
What are the key properties of N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide?
N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(6-methylpyridazin-3-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122151055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).