4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide

C21H17F3N4O3S2 — CID 135335776

IUPAC4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(CO)cs3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O3S2/c22-21(23,24)19-17(10-13-6-8-16(9-7-13)33(25,30)31)18(14-4-2-1-3-5-14)27-28(19)20-26-15(11-29)12-32-20/h1-9,12,29H,10-11H2,(H2,25,30,31)
InChIKeyKIGUZOLIUFVIHB-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.75
Rot. Bonds6

About 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide

4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide (PubChem CID 135335776) has the molecular formula C21H17F3N4O3S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide
PubChem CID135335776
Molecular FormulaC21H17F3N4O3S2
Molecular Weight494.52 g/mol
Exact Mass494.07
IUPAC Name4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(CO)cs3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O3S2/c22-21(23,24)19-17(10-13-6-8-16(9-7-13)33(25,30)31)18(14-4-2-1-3-5-14)27-28(19)20-26-15(11-29)12-32-20/h1-9,12,29H,10-11H2,(H2,25,30,31)
InChIKeyKIGUZOLIUFVIHB-UHFFFAOYSA-N
XLogP3.75
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-(4-formyl-1,3-thiazol-2-yl)-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfinamide
CID 156568205
2-[5-cyclohexyl-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135335770
ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 121461740
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842
amino-[4-[[1-(4-carboxy-1,3-thiazol-2-yl)-3-[3-(3-fluorophenyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]phenyl]-hydroxysulfanium;hydrate
CID 162336201
4-(4-benzyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 122140615
2-[3-cyclopentyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461665
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135335925
2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568503
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457783
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568282

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide (CID 135335776) is 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(CO)cs3)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is KIGUZOLIUFVIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S2/c22-21(23,24)19-17(10-13-6-8-16(9-7-13)33(25,30)31)18(14-4-2-1-3-5-14)27-28(19)20-26-15(11-29)12-32-20/h1-9,12,29H,10-11H2,(H2,25,30,31).
What are the key properties of 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide?
4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 494.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 135335776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).