N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide

C22H18F3N5O3S — CID 76901017

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccccc4C(F)(F)F)ncn3)cc2)c1C
InChIInChI=1S/C22H18F3N5O3S/c1-13-14(2)29-33-21(13)30-34(31,32)16-9-7-15(8-10-16)28-20-11-19(26-12-27-20)17-5-3-4-6-18(17)22(23,24)25/h3-12,30H,1-2H3,(H,26,27,28)
InChIKeyATJREYIWYBKVSX-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.31
Rot. Bonds6

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 76901017) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID76901017
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccccc4C(F)(F)F)ncn3)cc2)c1C
InChIInChI=1S/C22H18F3N5O3S/c1-13-14(2)29-33-21(13)30-34(31,32)16-9-7-15(8-10-16)28-20-11-19(26-12-27-20)17-5-3-4-6-18(17)22(23,24)25/h3-12,30H,1-2H3,(H,26,27,28)
InChIKeyATJREYIWYBKVSX-UHFFFAOYSA-N
XLogP5.31
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide (CID 76901017) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccccc4C(F)(F)F)ncn3)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ATJREYIWYBKVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-13-14(2)29-33-21(13)30-34(31,32)16-9-7-15(8-10-16)28-20-11-19(26-12-27-20)17-5-3-4-6-18(17)22(23,24)25/h3-12,30H,1-2H3,(H,26,27,28).
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 489.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 76901017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).