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

C21H18FN5O2S2 — CID 2214884

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n1
InChIInChI=1S/C21H18FN5O2S2/c1-13-11-14(2)24-20(23-13)27-31(28,29)18-9-7-17(8-10-18)25-21-26-19(12-30-21)15-3-5-16(22)6-4-15/h3-12H,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyPARIUSGXPRSYJN-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.90
Rot. Bonds6

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

N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 2214884) has the molecular formula C21H18FN5O2S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID2214884
Molecular FormulaC21H18FN5O2S2
Molecular Weight455.54 g/mol
Exact Mass455.09
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n1
InChIInChI=1S/C21H18FN5O2S2/c1-13-11-14(2)24-20(23-13)27-31(28,29)18-9-7-17(8-10-18)25-21-26-19(12-30-21)15-3-5-16(22)6-4-15/h3-12H,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyPARIUSGXPRSYJN-UHFFFAOYSA-N
XLogP4.90
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
4-(5-Cyano-4-(4-methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 44253324
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
4-[(4-octyl-1,3-thiazol-2-yl)amino]-N-phenylbenzene-1-sulfonamide
CID 44298787
Stk090461
CID 2354999
4-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 973022
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

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 2214884) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is PARIUSGXPRSYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S2/c1-13-11-14(2)24-20(23-13)27-31(28,29)18-9-7-17(8-10-18)25-21-26-19(12-30-21)15-3-5-16(22)6-4-15/h3-12H,1-2H3,(H,25,26)(H,23,24,27).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 4.90, 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-fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 2214884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).