4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

C23H18Cl2F3N3O3S — CID 91352516

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C23H18Cl2F3N3O3S/c1-14-8-15(5-6-21(14)35(32,33)30-13-19-4-2-3-7-29-19)20-12-22(34-31-20,23(26,27)28)16-9-17(24)11-18(25)10-16/h2-12,30-31H,13H2,1H3
InChIKeyUBKQMEDGQSWZNC-UHFFFAOYSA-N
MW544.38 g/mol
LogP5.51
Rot. Bonds6

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 91352516) has the molecular formula C23H18Cl2F3N3O3S and a molecular weight of 544.38 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID91352516
Molecular FormulaC23H18Cl2F3N3O3S
Molecular Weight544.38 g/mol
Exact Mass543.04
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C23H18Cl2F3N3O3S/c1-14-8-15(5-6-21(14)35(32,33)30-13-19-4-2-3-7-29-19)20-12-22(34-31-20,23(26,27)28)16-9-17(24)11-18(25)10-16/h2-12,30-31H,13H2,1H3
InChIKeyUBKQMEDGQSWZNC-UHFFFAOYSA-N
XLogP5.51
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.38
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-ethyl-N-(pyridin-2-ylmethyl)benzamide
CID 90715112
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 91583660
N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91474632
5-chloro-2-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110759353
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 123861772
7-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758903
3,4-dichloro-2-ethoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 1258403
N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-(2,4-difluorophenyl)-2-methylbenzamide
CID 91149497
3-(aminomethyl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107680363
4-[(4-chloro-2-pyridinyl)methylsulfamoyl]-3-methylbenzoic acid
CID 139003554
4-fluoro-2,6-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107326525

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 91352516) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is UBKQMEDGQSWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O3S/c1-14-8-15(5-6-21(14)35(32,33)30-13-19-4-2-3-7-29-19)20-12-22(34-31-20,23(26,27)28)16-9-17(24)11-18(25)10-16/h2-12,30-31H,13H2,1H3.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 544.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 91352516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).