N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide

C25H24F3N5O3S — CID 18663186

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2CN(C)CC(F)(F)F)c1C
InChIInChI=1S/C25H24F3N5O3S/c1-16-17(2)31-36-24(16)32-37(34,35)22-8-5-4-7-21(22)20-10-9-18(23-29-11-6-12-30-23)13-19(20)14-33(3)15-25(26,27)28/h4-13,32H,14-15H2,1-3H3
InChIKeyQBRHNTBWBLNQIA-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.21
Rot. Bonds8

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide (PubChem CID 18663186) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide
PubChem CID18663186
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2CN(C)CC(F)(F)F)c1C
InChIInChI=1S/C25H24F3N5O3S/c1-16-17(2)31-36-24(16)32-37(34,35)22-8-5-4-7-21(22)20-10-9-18(23-29-11-6-12-30-23)13-19(20)14-33(3)15-25(26,27)28/h4-13,32H,14-15H2,1-3H3
InChIKeyQBRHNTBWBLNQIA-UHFFFAOYSA-N
XLogP5.21
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
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)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide (CID 18663186) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2CN(C)CC(F)(F)F)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide?
The InChIKey is QBRHNTBWBLNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-16-17(2)31-36-24(16)32-37(34,35)22-8-5-4-7-21(22)20-10-9-18(23-29-11-6-12-30-23)13-19(20)14-33(3)15-25(26,27)28/h4-13,32H,14-15H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide has a molecular weight of 531.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 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)-2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-4-pyrimidin-2-ylphenyl]benzenesulfonamide is sourced from PubChem (CID 18663186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).