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

C30H29F3N6O5S — CID 18663201

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncccn2)cc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C30H29F3N6O5S/c1-20-21(2)44-37-29(20)39(19-43-16-15-42-3)45(40,41)26-8-5-4-7-25(26)24-10-9-22(28-34-12-6-13-35-28)17-23(24)18-38-14-11-27(36-38)30(31,32)33/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyQGGQMSKKDBWOFE-UHFFFAOYSA-N
MW642.66 g/mol
LogP5.49
Rot. Bonds12

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 18663201) 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-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
PubChem CID18663201
Molecular FormulaC30H29F3N6O5S
Molecular Weight642.66 g/mol
Exact Mass642.19
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncccn2)cc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C30H29F3N6O5S/c1-20-21(2)44-37-29(20)39(19-43-16-15-42-3)45(40,41)26-8-5-4-7-25(26)24-10-9-22(28-34-12-6-13-35-28)17-23(24)18-38-14-11-27(36-38)30(31,32)33/h4-14,17H,15-16,18-19H2,1-3H3
InChIKeyQGGQMSKKDBWOFE-UHFFFAOYSA-N
XLogP5.49
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.49
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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Related Compounds

N-(4,5-Dimethyl-3-isoxazolyl)-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663189
2-[2-(ethoxymethyl)-4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44554980
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44555133
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
CID 44555134
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
CID 44556191
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide
CID 44556242
2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556357
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 54416689
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
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 67661634
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
2-[4-[amino-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 69038128

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide (CID 18663201) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(-c2ncccn2)cc1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is QGGQMSKKDBWOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O5S/c1-20-21(2)44-37-29(20)39(19-43-16-15-42-3)45(40,41)26-8-5-4-7-25(26)24-10-9-22(28-34-12-6-13-35-28)17-23(24)18-38-14-11-27(36-38)30(31,32)33/h4-14,17H,15-16,18-19H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-2-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 642.66 g/mol, XLogP of 5.49, 12 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-[4-pyrimidin-2-yl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 18663201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).