1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide

C22H19F3N6O2S — CID 118307573

IUPAC1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c1
InChIInChI=1S/C22H19F3N6O2S/c1-14-8-16(11-18(9-14)28-21-26-7-6-19(29-21)22(23,24)25)15-4-3-5-17(10-15)30-34(32,33)20-12-31(2)13-27-20/h3-13,30H,1-2H3,(H,26,28,29)
InChIKeyFCJOHGWSYHONTG-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.75
Rot. Bonds6

About 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide

1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide (PubChem CID 118307573) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide
PubChem CID118307573
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c1
InChIInChI=1S/C22H19F3N6O2S/c1-14-8-16(11-18(9-14)28-21-26-7-6-19(29-21)22(23,24)25)15-4-3-5-17(10-15)30-34(32,33)20-12-31(2)13-27-20/h3-13,30H,1-2H3,(H,26,28,29)
InChIKeyFCJOHGWSYHONTG-UHFFFAOYSA-N
XLogP4.75
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide (CID 118307573) is 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c1.
What is the InChIKey of 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide?
The InChIKey is FCJOHGWSYHONTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-14-8-16(11-18(9-14)28-21-26-7-6-19(29-21)22(23,24)25)15-4-3-5-17(10-15)30-34(32,33)20-12-31(2)13-27-20/h3-13,30H,1-2H3,(H,26,28,29).
What are the key properties of 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide?
1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide has a molecular weight of 488.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]imidazole-4-sulfonamide is sourced from PubChem (CID 118307573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).