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

C30H29F3N6O5S — CID 67661372

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1c(C)cccc1-c1ccc(-c2ncccn2)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C30H29F3N6O5S/c1-19-7-5-8-24(27(19)45(40,41)39(18-43-16-15-42-4)29-20(2)21(3)44-37-29)23-10-9-22(28-34-12-6-13-35-28)17-25(23)38-14-11-26(36-38)30(31,32)33/h5-14,17H,15-16,18H2,1-4H3
InChIKeyKQEYFJGQZWRFMM-UHFFFAOYSA-N
MW642.66 g/mol
LogP5.74
Rot. Bonds11

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 67661372) has the molecular formula C30H29F3N6O5S and a molecular weight of 642.66 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
PubChem CID67661372
Molecular FormulaC30H29F3N6O5S
Molecular Weight642.66 g/mol
Exact Mass642.19
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1c(C)cccc1-c1ccc(-c2ncccn2)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C30H29F3N6O5S/c1-19-7-5-8-24(27(19)45(40,41)39(18-43-16-15-42-4)29-20(2)21(3)44-37-29)23-10-9-22(28-34-12-6-13-35-28)17-25(23)38-14-11-26(36-38)30(31,32)33/h5-14,17H,15-16,18H2,1-4H3
InChIKeyKQEYFJGQZWRFMM-UHFFFAOYSA-N
XLogP5.74
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide (CID 67661372) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1c(C)cccc1-c1ccc(-c2ncccn2)cc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is KQEYFJGQZWRFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O5S/c1-19-7-5-8-24(27(19)45(40,41)39(18-43-16-15-42-4)29-20(2)21(3)44-37-29)23-10-9-22(28-34-12-6-13-35-28)17-25(23)38-14-11-26(36-38)30(31,32)33/h5-14,17H,15-16,18H2,1-4H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 642.66 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-methyl-6-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67661372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).