N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C21H17F3N6O3S — CID 122291969

IUPACN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nccn1-c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H17F3N6O3S/c1-14-25-10-11-30(14)20-12-19(26-13-27-20)28-15-6-8-16(9-7-15)29-34(31,32)18-5-3-2-4-17(18)33-21(22,23)24/h2-13,29H,1H3,(H,26,27,28)
InChIKeyUZORNOOQVVQLEV-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.41
Rot. Bonds7

About N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122291969) has the molecular formula C21H17F3N6O3S and a molecular weight of 490.47 g/mol. Its IUPAC name is N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID122291969
Molecular FormulaC21H17F3N6O3S
Molecular Weight490.47 g/mol
Exact Mass490.10
IUPAC NameN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nccn1-c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H17F3N6O3S/c1-14-25-10-11-30(14)20-12-19(26-13-27-20)28-15-6-8-16(9-7-15)29-34(31,32)18-5-3-2-4-17(18)33-21(22,23)24/h2-13,29H,1H3,(H,26,27,28)
InChIKeyUZORNOOQVVQLEV-UHFFFAOYSA-N
XLogP4.41
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291987
2,4,5-trimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074191
4-methoxy-2,3-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074202
N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122312915
3,4-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074181
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122291982
5-ethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122291945
2-fluoro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122312348
2,5-difluoro-N-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135320
1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074302

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 122291969) is N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is Cc1nccn1-c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2)ncn1.
What is the InChIKey of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is UZORNOOQVVQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3S/c1-14-25-10-11-30(14)20-12-19(26-13-27-20)28-15-6-8-16(9-7-15)29-34(31,32)18-5-3-2-4-17(18)33-21(22,23)24/h2-13,29H,1H3,(H,26,27,28).
What are the key properties of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 490.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122291969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).