N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

C13H13F3N2O3S2 — CID 48560656

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(SC(F)(F)F)cc2)oc1C
InChIInChI=1S/C13H13F3N2O3S2/c1-8-9(2)21-12(18-8)7-17-23(19,20)11-5-3-10(4-6-11)22-13(14,15)16/h3-6,17H,7H2,1-2H3
InChIKeyHBMXIUOOOGGCAT-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.38
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (PubChem CID 48560656) has the molecular formula C13H13F3N2O3S2 and a molecular weight of 366.39 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
PubChem CID48560656
Molecular FormulaC13H13F3N2O3S2
Molecular Weight366.39 g/mol
Exact Mass366.03
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(SC(F)(F)F)cc2)oc1C
InChIInChI=1S/C13H13F3N2O3S2/c1-8-9(2)21-12(18-8)7-17-23(19,20)11-5-3-10(4-6-11)22-13(14,15)16/h3-6,17H,7H2,1-2H3
InChIKeyHBMXIUOOOGGCAT-UHFFFAOYSA-N
XLogP3.38
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (CID 48560656) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc(SC(F)(F)F)cc2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The InChIKey is HBMXIUOOOGGCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S2/c1-8-9(2)21-12(18-8)7-17-23(19,20)11-5-3-10(4-6-11)22-13(14,15)16/h3-6,17H,7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide has a molecular weight of 366.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 48560656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).