N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide

C11H12N4O4S — CID 39836912

IUPACN-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
SMILESCCn1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H12N4O4S/c1-2-14-8-9(7-12-14)13-20(18,19)11-6-4-3-5-10(11)15(16)17/h3-8,13H,2H2,1H3
InChIKeySWHMIGPBORUULF-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.61
Rot. Bonds5

About N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide

N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide (PubChem CID 39836912) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
PubChem CID39836912
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
SMILESCCn1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H12N4O4S/c1-2-14-8-9(7-12-14)13-20(18,19)11-6-4-3-5-10(11)15(16)17/h3-8,13H,2H2,1H3
InChIKeySWHMIGPBORUULF-UHFFFAOYSA-N
XLogP1.61
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.61
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

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
CID 22203669
2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622410
N-(1-ethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
CID 22209192
N-(1-ethylpyrazol-4-yl)-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731051
1-ethyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-4-amine
CID 43543284
3-[(1-ethylpyrazol-4-yl)sulfamoyl]-2-methylbenzoic acid
CID 63744322
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
5-chloro-N-(1-ethylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 39836974
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-(1-ethylpyrazol-4-yl)-4-hydrazinylbenzenesulfonamide
CID 43543964
2-nitro-N-[4-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 17319807
N-(6-amino-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 60790657

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide (CID 39836912) is N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide is CCn1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide?
The InChIKey is SWHMIGPBORUULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-2-14-8-9(7-12-14)13-20(18,19)11-6-4-3-5-10(11)15(16)17/h3-8,13H,2H2,1H3.
What are the key properties of N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide?
N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 39836912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).