1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide

C12H12F3N3O2S2 — CID 55647338

IUPAC1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cn1
InChIInChI=1S/C12H12F3N3O2S2/c1-18-7-9(6-16-18)22(19,20)17-10-4-2-3-5-11(10)21-8-12(13,14)15/h2-7,17H,8H2,1H3
InChIKeyGSRLNSMYJUBWSD-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.88
Rot. Bonds5

About 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide

1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide (PubChem CID 55647338) has the molecular formula C12H12F3N3O2S2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide
PubChem CID55647338
Molecular FormulaC12H12F3N3O2S2
Molecular Weight351.38 g/mol
Exact Mass351.03
IUPAC Name1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cn1
InChIInChI=1S/C12H12F3N3O2S2/c1-18-7-9(6-16-18)22(19,20)17-10-4-2-3-5-11(10)21-8-12(13,14)15/h2-7,17H,8H2,1H3
InChIKeyGSRLNSMYJUBWSD-UHFFFAOYSA-N
XLogP2.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide
CID 46635998
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16615646
1-(sulfamoylamino)-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 112573492
N-(2-cyanophenyl)-1-methylpyrazole-4-sulfonamide
CID 62061919
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazole-5-sulfonamide
CID 102691731
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 43431261
4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16962565
2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]sulfamoyl]acetic acid
CID 43361756
1-methyl-N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]pyrazole-4-sulfonamide
CID 154739343
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide (CID 55647338) is 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is GSRLNSMYJUBWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S2/c1-18-7-9(6-16-18)22(19,20)17-10-4-2-3-5-11(10)21-8-12(13,14)15/h2-7,17H,8H2,1H3.
What are the key properties of 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide?
1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 351.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 55647338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).