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

C13H14F3N3O3S — CID 19582211

IUPAC4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1
InChIInChI=1S/C13H14F3N3O3S/c1-10-2-4-12(5-3-10)23(20,21)18-11-6-17-19(7-11)9-22-8-13(14,15)16/h2-7,18H,8-9H2,1H3
InChIKeyTUKRGBYCJCQLTQ-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.53
Rot. Bonds6

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

4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 19582211) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID19582211
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1
InChIInChI=1S/C13H14F3N3O3S/c1-10-2-4-12(5-3-10)23(20,21)18-11-6-17-19(7-11)9-22-8-13(14,15)16/h2-7,18H,8-9H2,1H3
InChIKeyTUKRGBYCJCQLTQ-UHFFFAOYSA-N
XLogP2.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]ethanesulfonamide
CID 19582329
2-fluoro-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 53597597
3,4-dimethyl-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810293
2,6-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810303
3,4-difluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810311
4-cyano-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810315
1-(2,5-difluorophenyl)-N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)methanesulfonamide
CID 72719682
2,5-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-4-methylbenzenesulfonamide
CID 75381653
2,5-difluoro-N,4-dimethyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 75427176
[m-(trifluoromethyl)phenylsulfonyl]{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}amine
CID 97428248
4-fluoro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4572738

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide (CID 19582211) is 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cnn(COCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is TUKRGBYCJCQLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-10-2-4-12(5-3-10)23(20,21)18-11-6-17-19(7-11)9-22-8-13(14,15)16/h2-7,18H,8-9H2,1H3.
What are the key properties of 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide?
4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 349.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 19582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).