4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide

C21H17F2N3O2S2 — CID 67685592

IUPAC4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide
SMILESCc1csc(-n2nc(C(F)F)c(-c3ccccc3)c2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H17F2N3O2S2/c1-13-11-17(29-12-13)26-20(15-7-9-16(10-8-15)30(24,27)28)18(19(25-26)21(22)23)14-5-3-2-4-6-14/h2-12,21H,1H3,(H2,24,27,28)
InChIKeyXFKCIDQKEBRRMZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.16
Rot. Bonds5

About 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide

4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide (PubChem CID 67685592) has the molecular formula C21H17F2N3O2S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide
PubChem CID67685592
Molecular FormulaC21H17F2N3O2S2
Molecular Weight445.52 g/mol
Exact Mass445.07
IUPAC Name4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide
SMILESCc1csc(-n2nc(C(F)F)c(-c3ccccc3)c2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H17F2N3O2S2/c1-13-11-17(29-12-13)26-20(15-7-9-16(10-8-15)30(24,27)28)18(19(25-26)21(22)23)14-5-3-2-4-6-14/h2-12,21H,1H3,(H2,24,27,28)
InChIKeyXFKCIDQKEBRRMZ-UHFFFAOYSA-N
XLogP5.16
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(difluoromethyl)-1-(4-methylsulfanylphenyl)-4-phenylpyrazol-5-yl]benzenesulfonamide
CID 67685589
4-[3-(difluoromethyl)-1,4-bis[4-(difluoromethyl)phenyl]pyrazol-5-yl]benzenesulfonamide
CID 19041452
4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide
CID 19041342
3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole
CID 19041418
4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline
CID 23194699
4-[2-(4-methylthiophen-2-yl)phenyl]benzenesulfonamide
CID 23451076
2-[4-bromo-5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 22315393
4-[5-(difluoromethyl)-1-ethyl-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355591
N-methyl-4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide
CID 67736115
3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole
CID 169097269
4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide
CID 19041301
N-[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
CID 19041369

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide (CID 67685592) is 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide is Cc1csc(-n2nc(C(F)F)c(-c3ccccc3)c2-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is XFKCIDQKEBRRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S2/c1-13-11-17(29-12-13)26-20(15-7-9-16(10-8-15)30(24,27)28)18(19(25-26)21(22)23)14-5-3-2-4-6-14/h2-12,21H,1H3,(H2,24,27,28).
What are the key properties of 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide?
4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-1-(4-methylthiophen-2-yl)-4-phenylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67685592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).