4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide

C11H12N4O4S — CID 43540522

IUPAC4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cn[nH]c2)cc1C
InChIInChI=1S/C11H12N4O4S/c1-7-3-10(15(16)17)11(4-8(7)2)20(18,19)14-9-5-12-13-6-9/h3-6,14H,1-2H3,(H,12,13)
InChIKeyRSSOYEQDOXBJRF-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.74
Rot. Bonds4

About 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide

4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide (PubChem CID 43540522) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
PubChem CID43540522
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cn[nH]c2)cc1C
InChIInChI=1S/C11H12N4O4S/c1-7-3-10(15(16)17)11(4-8(7)2)20(18,19)14-9-5-12-13-6-9/h3-6,14H,1-2H3,(H,12,13)
InChIKeyRSSOYEQDOXBJRF-UHFFFAOYSA-N
XLogP1.74
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540317
N-(4-methyl-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 54937260
2,5-dibromo-4-methyl-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 81326724
4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide
CID 139002124
2-hydroxy-4-methyl-5-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 43540191
3,4-dimethoxy-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532732
4-chloro-2-methoxy-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540598
4-methylsulfonyl-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532785
N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 79767477
5-chloro-2-methyl-3-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 82890326
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
3,5-dichloro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532761

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide (CID 43540522) is 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cn[nH]c2)cc1C.
What is the InChIKey of 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The InChIKey is RSSOYEQDOXBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-3-10(15(16)17)11(4-8(7)2)20(18,19)14-9-5-12-13-6-9/h3-6,14H,1-2H3,(H,12,13).
What are the key properties of 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 43540522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).