[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide

C17H12BrCl2F3N2O3S2 — CID 74223996

IUPAC[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide
SMILESNS(=O)(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H12BrCl2F3N2O3S2/c18-13-3-9(1-2-15(13)29-8-30(24,26)27)14-7-16(28-25-14,17(21,22)23)10-4-11(19)6-12(20)5-10/h1-6H,7-8H2,(H2,24,26,27)
InChIKeyWQGJRCRNIYRHAO-UHFFFAOYSA-N
MW564.23 g/mol
LogP5.68
Rot. Bonds5

About [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide

[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide (PubChem CID 74223996) has the molecular formula C17H12BrCl2F3N2O3S2 and a molecular weight of 564.23 g/mol. Its IUPAC name is [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide.

Molecular Properties

Compound Name[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide
PubChem CID74223996
Molecular FormulaC17H12BrCl2F3N2O3S2
Molecular Weight564.23 g/mol
Exact Mass561.88
IUPAC Name[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide
SMILESNS(=O)(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H12BrCl2F3N2O3S2/c18-13-3-9(1-2-15(13)29-8-30(24,26)27)14-7-16(28-25-14,17(21,22)23)10-4-11(19)6-12(20)5-10/h1-6H,7-8H2,(H2,24,26,27)
InChIKeyWQGJRCRNIYRHAO-UHFFFAOYSA-N
XLogP5.68
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.23
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide?
The IUPAC name of [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide (CID 74223996) is [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide.
What is the SMILES notation for [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide?
The canonical SMILES for [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide is NS(=O)(=O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide?
The InChIKey is WQGJRCRNIYRHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2F3N2O3S2/c18-13-3-9(1-2-15(13)29-8-30(24,26)27)14-7-16(28-25-14,17(21,22)23)10-4-11(19)6-12(20)5-10/h1-6H,7-8H2,(H2,24,26,27).
What are the key properties of [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide?
[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide has a molecular weight of 564.23 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylmethanesulfonamide is sourced from PubChem (CID 74223996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).