N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide

C22H18F3N5O4S — CID 66776243

IUPACN-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(OCc4ccc(C(F)(F)F)cc4)n3)cc2)no1
InChIInChI=1S/C22H18F3N5O4S/c1-14-12-20(29-34-14)30-35(31,32)18-8-6-17(7-9-18)27-19-10-11-26-21(28-19)33-13-15-2-4-16(5-3-15)22(23,24)25/h2-12H,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeySSRUIHKBLZXGJX-UHFFFAOYSA-N
MW505.48 g/mol
LogP4.92
Rot. Bonds8

About N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide

N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 66776243) has the molecular formula C22H18F3N5O4S and a molecular weight of 505.48 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID66776243
Molecular FormulaC22H18F3N5O4S
Molecular Weight505.48 g/mol
Exact Mass505.10
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(OCc4ccc(C(F)(F)F)cc4)n3)cc2)no1
InChIInChI=1S/C22H18F3N5O4S/c1-14-12-20(29-34-14)30-35(31,32)18-8-6-17(7-9-18)27-19-10-11-26-21(28-19)33-13-15-2-4-16(5-3-15)22(23,24)25/h2-12H,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeySSRUIHKBLZXGJX-UHFFFAOYSA-N
XLogP4.92
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide (CID 66776243) is N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(OCc4ccc(C(F)(F)F)cc4)n3)cc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is SSRUIHKBLZXGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S/c1-14-12-20(29-34-14)30-35(31,32)18-8-6-17(7-9-18)27-19-10-11-26-21(28-19)33-13-15-2-4-16(5-3-15)22(23,24)25/h2-12H,13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide?
N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 505.48 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 66776243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).