4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C21H17F2N5O2S2 — CID 6737929

IUPAC4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)n1
InChIInChI=1S/C21H17F2N5O2S2/c1-12-9-13(2)25-20(24-12)28-32(29,30)16-6-4-15(5-7-16)26-21-27-19(11-31-21)17-8-3-14(22)10-18(17)23/h3-11H,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyOLDSYOXGLLRCCT-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.04
Rot. Bonds6

About 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 6737929) has the molecular formula C21H17F2N5O2S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID6737929
Molecular FormulaC21H17F2N5O2S2
Molecular Weight473.53 g/mol
Exact Mass473.08
IUPAC Name4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)n1
InChIInChI=1S/C21H17F2N5O2S2/c1-12-9-13(2)25-20(24-12)28-32(29,30)16-6-4-15(5-7-16)26-21-27-19(11-31-21)17-8-3-14(22)10-18(17)23/h3-11H,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyOLDSYOXGLLRCCT-UHFFFAOYSA-N
XLogP5.04
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 3128431
4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;hydrobromide
CID 171669300
4-[[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 3128435
4-(2,4-difluorophenyl)-N-(4-pentylphenyl)-1,3-thiazol-2-amine
CID 87078108
4-(2,4-difluorophenyl)-N-ethyl-1,3-thiazol-2-amine
CID 60642208
N-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 13219372
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16910539
4-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2214183
2-chloro-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4202014
4-methyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzenesulfonamide
CID 110504080
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 18774577
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-propan-2-ylurea
CID 156560492

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 6737929) is 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)n1.
What is the InChIKey of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is OLDSYOXGLLRCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S2/c1-12-9-13(2)25-20(24-12)28-32(29,30)16-6-4-15(5-7-16)26-21-27-19(11-31-21)17-8-3-14(22)10-18(17)23/h3-11H,1-2H3,(H,26,27)(H,24,25,28).
What are the key properties of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 473.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 6737929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).