4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H26FN5O2S2 — CID 87145592

IUPAC4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(Cc2cc(Nc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)n(C(C)(C)C)n2)cc1
InChIInChI=1S/C24H26FN5O2S2/c1-16-5-7-17(8-6-16)13-19-15-22(30(28-19)24(2,3)4)27-18-9-10-21(20(25)14-18)34(31,32)29-23-26-11-12-33-23/h5-12,14-15,27H,13H2,1-4H3,(H,26,29)
InChIKeyZUUYJCOCESMHHA-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.68
Rot. Bonds7

About 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145592) has the molecular formula C24H26FN5O2S2 and a molecular weight of 499.64 g/mol. Its IUPAC name is 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145592
Molecular FormulaC24H26FN5O2S2
Molecular Weight499.64 g/mol
Exact Mass499.15
IUPAC Name4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(Cc2cc(Nc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)n(C(C)(C)C)n2)cc1
InChIInChI=1S/C24H26FN5O2S2/c1-16-5-7-17(8-6-16)13-19-15-22(30(28-19)24(2,3)4)27-18-9-10-21(20(25)14-18)34(31,32)29-23-26-11-12-33-23/h5-12,14-15,27H,13H2,1-4H3,(H,26,29)
InChIKeyZUUYJCOCESMHHA-UHFFFAOYSA-N
XLogP5.68
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25204101
2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145437
2-fluoro-4-[[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87146075
4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145677
4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71717557
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
2-fluoro-5-(propylaminomethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031681
3-fluoro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488150
N-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-amine
CID 87538093
2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide
CID 66775999
5-[(cyclopropylamino)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031635
5-ethyl-2-fluoro-4-(2-methylpropyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 123341644

Frequently Asked Questions

What is the IUPAC name of 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87145592) is 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(Cc2cc(Nc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)n(C(C)(C)C)n2)cc1.
What is the InChIKey of 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZUUYJCOCESMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S2/c1-16-5-7-17(8-6-16)13-19-15-22(30(28-19)24(2,3)4)27-18-9-10-21(20(25)14-18)34(31,32)29-23-26-11-12-33-23/h5-12,14-15,27H,13H2,1-4H3,(H,26,29).
What are the key properties of 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 499.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).