4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide

C18H13BrF4N2O4S — CID 18435823

IUPAC4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)oc2-c2cc(F)c(OC)c(Br)c2)cc1
InChIInChI=1S/C18H13BrF4N2O4S/c1-24-30(26,27)11-5-3-9(4-6-11)14-15(29-17(25-14)18(21,22)23)10-7-12(19)16(28-2)13(20)8-10/h3-8,24H,1-2H3
InChIKeyBLSXFQVORWRMJW-UHFFFAOYSA-N
MW509.28 g/mol
LogP4.85
Rot. Bonds5

About 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide

4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide (PubChem CID 18435823) has the molecular formula C18H13BrF4N2O4S and a molecular weight of 509.28 g/mol. Its IUPAC name is 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide
PubChem CID18435823
Molecular FormulaC18H13BrF4N2O4S
Molecular Weight509.28 g/mol
Exact Mass507.97
IUPAC Name4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)oc2-c2cc(F)c(OC)c(Br)c2)cc1
InChIInChI=1S/C18H13BrF4N2O4S/c1-24-30(26,27)11-5-3-9(4-6-11)14-15(29-17(25-14)18(21,22)23)10-7-12(19)16(28-2)13(20)8-10/h3-8,24H,1-2H3
InChIKeyBLSXFQVORWRMJW-UHFFFAOYSA-N
XLogP4.85
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide (CID 18435823) is 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)oc2-c2cc(F)c(OC)c(Br)c2)cc1.
What is the InChIKey of 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is BLSXFQVORWRMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N2O4S/c1-24-30(26,27)11-5-3-9(4-6-11)14-15(29-17(25-14)18(21,22)23)10-7-12(19)16(28-2)13(20)8-10/h3-8,24H,1-2H3.
What are the key properties of 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide?
4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 509.28 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromo-5-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 18435823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).