3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C11H11FN4O4S — CID 82847144

IUPAC3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cn[nH]c1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11FN4O4S/c1-15(7-8-5-13-14-6-8)21(19,20)9-2-3-11(16(17)18)10(12)4-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyNNIXOSMDFHUZRL-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.28
Rot. Bonds5

About 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 82847144) has the molecular formula C11H11FN4O4S and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID82847144
Molecular FormulaC11H11FN4O4S
Molecular Weight314.30 g/mol
Exact Mass314.05
IUPAC Name3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cn[nH]c1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11FN4O4S/c1-15(7-8-5-13-14-6-8)21(19,20)9-2-3-11(16(17)18)10(12)4-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyNNIXOSMDFHUZRL-UHFFFAOYSA-N
XLogP1.28
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
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

2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
5-[methyl(1H-pyrazol-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614500
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 60917171
4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103697191
4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 103834156
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
N-[(4-ethylphenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 54934032
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
N-[(2-fluorophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 47267533

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 82847144) is 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is CN(Cc1cn[nH]c1)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is NNIXOSMDFHUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O4S/c1-15(7-8-5-13-14-6-8)21(19,20)9-2-3-11(16(17)18)10(12)4-9/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 314.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82847144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).