N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide

C26H21F3N6O3S — CID 67663090

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCc1onc(N(C)S(=O)(=O)c2c(-c3ccc(-c4ncccn4)cc3-n3cccn3)cccc2C(F)(F)F)c1C
InChIInChI=1S/C26H21F3N6O3S/c1-16-17(2)38-33-25(16)34(3)39(36,37)23-20(7-4-8-21(23)26(27,28)29)19-10-9-18(24-30-11-5-12-31-24)15-22(19)35-14-6-13-32-35/h4-15H,1-3H3
InChIKeyCNXBEIINJVBIHA-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.45
Rot. Bonds6

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 67663090) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID67663090
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCc1onc(N(C)S(=O)(=O)c2c(-c3ccc(-c4ncccn4)cc3-n3cccn3)cccc2C(F)(F)F)c1C
InChIInChI=1S/C26H21F3N6O3S/c1-16-17(2)38-33-25(16)34(3)39(36,37)23-20(7-4-8-21(23)26(27,28)29)19-10-9-18(24-30-11-5-12-31-24)15-22(19)35-14-6-13-32-35/h4-15H,1-3H3
InChIKeyCNXBEIINJVBIHA-UHFFFAOYSA-N
XLogP5.45
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide (CID 67663090) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide is Cc1onc(N(C)S(=O)(=O)c2c(-c3ccc(-c4ncccn4)cc3-n3cccn3)cccc2C(F)(F)F)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CNXBEIINJVBIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-16-17(2)38-33-25(16)34(3)39(36,37)23-20(7-4-8-21(23)26(27,28)29)19-10-9-18(24-30-11-5-12-31-24)15-22(19)35-14-6-13-32-35/h4-15H,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 554.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67663090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).