4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

C11H11FN4O4S — CID 61022973

IUPAC4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN4O4S/c1-7-8(5-13-15-7)6-14-21(19,20)11-3-2-9(12)4-10(11)16(17)18/h2-5,14H,6H2,1H3,(H,13,15)
InChIKeyATLPFJYTMKWCGQ-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.24
Rot. Bonds5

About 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 61022973) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID61022973
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN4O4S/c1-7-8(5-13-15-7)6-14-21(19,20)11-3-2-9(12)4-10(11)16(17)18/h2-5,14H,6H2,1H3,(H,13,15)
InChIKeyATLPFJYTMKWCGQ-UHFFFAOYSA-N
XLogP1.24
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.24
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'}

Analyze 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
2-methoxy-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021799
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
2-fluoro-5-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015063
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
2,4-dimethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021419
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (CID 61022973) is 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is Cc1[nH]ncc1CNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is ATLPFJYTMKWCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-7-8(5-13-15-7)6-14-21(19,20)11-3-2-9(12)4-10(11)16(17)18/h2-5,14H,6H2,1H3,(H,13,15).
What are the key properties of 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61022973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).