N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide

C30H26F3N3O4S — CID 54220814

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C30H26F3N3O4S/c1-4-21-16-27(24-10-5-7-11-26(24)34-21)39-17-20-13-14-22(25(15-20)30(31,32)33)23-9-6-8-12-28(23)41(37,38)36-29-18(2)19(3)40-35-29/h5-16H,4,17H2,1-3H3,(H,35,36)
InChIKeyQCLRLIQJRBLJTC-UHFFFAOYSA-N
MW581.62 g/mol
LogP7.47
Rot. Bonds8

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 54220814) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID54220814
Molecular FormulaC30H26F3N3O4S
Molecular Weight581.62 g/mol
Exact Mass581.16
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C30H26F3N3O4S/c1-4-21-16-27(24-10-5-7-11-26(24)34-21)39-17-20-13-14-22(25(15-20)30(31,32)33)23-9-6-8-12-28(23)41(37,38)36-29-18(2)19(3)40-35-29/h5-16H,4,17H2,1-3H3,(H,35,36)
InChIKeyQCLRLIQJRBLJTC-UHFFFAOYSA-N
XLogP7.47
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 54220814) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide is CCc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is QCLRLIQJRBLJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4S/c1-4-21-16-27(24-10-5-7-11-26(24)34-21)39-17-20-13-14-22(25(15-20)30(31,32)33)23-9-6-8-12-28(23)41(37,38)36-29-18(2)19(3)40-35-29/h5-16H,4,17H2,1-3H3,(H,35,36).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 581.62 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(2-ethylquinolin-4-yl)oxymethyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 54220814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).