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

C22H20FN5O2S2 — CID 991132

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)n1
InChIInChI=1S/C22H20FN5O2S2/c1-13-10-16(4-9-19(13)23)20-12-31-22(27-20)26-17-5-7-18(8-6-17)32(29,30)28-21-24-14(2)11-15(3)25-21/h4-12H,1-3H3,(H,26,27)(H,24,25,28)
InChIKeySECJHZYRKYNZGB-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.21
Rot. Bonds6

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

N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 991132) has the molecular formula C22H20FN5O2S2 and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID991132
Molecular FormulaC22H20FN5O2S2
Molecular Weight469.57 g/mol
Exact Mass469.10
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)n1
InChIInChI=1S/C22H20FN5O2S2/c1-13-10-16(4-9-19(13)23)20-12-31-22(27-20)26-17-5-7-18(8-6-17)32(29,30)28-21-24-14(2)11-15(3)25-21/h4-12H,1-3H3,(H,26,27)(H,24,25,28)
InChIKeySECJHZYRKYNZGB-UHFFFAOYSA-N
XLogP5.21
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
Stk090461
CID 2354999
4-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 973022
4-Amino-N-[4-(2-fluoro-5-trifluoromethyl-phenyl)-thiazol-2-yl]-benzenesulfonamide
CID 9844850
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]phenyl}-2,5-difluorobenzenesulfonamide
CID 57989722
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989790
N-{5-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-3-fluorobenzenesulfonamide
CID 57989798
N-{3-[5-[2-(Cyclopropylamino)-4-pyrimidinyl]-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 57989818
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2,6-difluorobenzenesulfonamide
CID 57989820

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 991132) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is SECJHZYRKYNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S2/c1-13-10-16(4-9-19(13)23)20-12-31-22(27-20)26-17-5-7-18(8-6-17)32(29,30)28-21-24-14(2)11-15(3)25-21/h4-12H,1-3H3,(H,26,27)(H,24,25,28).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 469.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 991132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).