4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide

C12H11F3N4O5S — CID 19581868

IUPAC4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1
InChIInChI=1S/C12H11F3N4O5S/c13-12(14,15)7-24-8-18-6-9(5-16-18)17-25(22,23)11-3-1-10(2-4-11)19(20)21/h1-6,17H,7-8H2
InChIKeySLWUTXXXQDOUNA-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.13
Rot. Bonds7

About 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide

4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 19581868) has the molecular formula C12H11F3N4O5S and a molecular weight of 380.30 g/mol. Its IUPAC name is 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID19581868
Molecular FormulaC12H11F3N4O5S
Molecular Weight380.30 g/mol
Exact Mass380.04
IUPAC Name4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1
InChIInChI=1S/C12H11F3N4O5S/c13-12(14,15)7-24-8-18-6-9(5-16-18)17-25(22,23)11-3-1-10(2-4-11)19(20)21/h1-6,17H,7-8H2
InChIKeySLWUTXXXQDOUNA-UHFFFAOYSA-N
XLogP2.13
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340710
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 4772592
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
2-(5-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
CID 19537438
N-[1-(2-aminoethyl)pyrazol-4-yl]-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 167806443
N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
CID 122302186
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
CID 162644046
N-(1-ethylpyrazol-4-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 60824964
4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43430297
4-fluoro-N-[1-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
CID 71991616

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide (CID 19581868) is 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is SLWUTXXXQDOUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O5S/c13-12(14,15)7-24-8-18-6-9(5-16-18)17-25(22,23)11-3-1-10(2-4-11)19(20)21/h1-6,17H,7-8H2.
What are the key properties of 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 380.30 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 19581868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).