N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide

C16H11Cl2F3N2O4S — CID 135244243

IUPACN-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide
SMILESCS(=O)Nc1noc2cc(COc3ccc(OC(F)(F)F)c(Cl)c3)c(Cl)cc12
InChIInChI=1S/C16H11Cl2F3N2O4S/c1-28(24)23-15-10-6-11(17)8(4-14(10)27-22-15)7-25-9-2-3-13(12(18)5-9)26-16(19,20)21/h2-6H,7H2,1H3,(H,22,23)
InChIKeyRKZHZXOMIIULCM-UHFFFAOYSA-N
MW455.24 g/mol
LogP5.32
Rot. Bonds6

About N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide

N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide (PubChem CID 135244243) has the molecular formula C16H11Cl2F3N2O4S and a molecular weight of 455.24 g/mol. Its IUPAC name is N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide
PubChem CID135244243
Molecular FormulaC16H11Cl2F3N2O4S
Molecular Weight455.24 g/mol
Exact Mass453.98
IUPAC NameN-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide
SMILESCS(=O)Nc1noc2cc(COc3ccc(OC(F)(F)F)c(Cl)c3)c(Cl)cc12
InChIInChI=1S/C16H11Cl2F3N2O4S/c1-28(24)23-15-10-6-11(17)8(4-14(10)27-22-15)7-25-9-2-3-13(12(18)5-9)26-16(19,20)21/h2-6H,7H2,1H3,(H,22,23)
InChIKeyRKZHZXOMIIULCM-UHFFFAOYSA-N
XLogP5.32
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.24
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide?
The IUPAC name of N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide (CID 135244243) is N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide.
What is the SMILES notation for N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide?
The canonical SMILES for N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide is CS(=O)Nc1noc2cc(COc3ccc(OC(F)(F)F)c(Cl)c3)c(Cl)cc12.
What is the InChIKey of N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide?
The InChIKey is RKZHZXOMIIULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O4S/c1-28(24)23-15-10-6-11(17)8(4-14(10)27-22-15)7-25-9-2-3-13(12(18)5-9)26-16(19,20)21/h2-6H,7H2,1H3,(H,22,23).
What are the key properties of N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide?
N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide has a molecular weight of 455.24 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide is sourced from PubChem (CID 135244243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).