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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Related Compounds

N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide
CID 86268155
5-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-amine
CID 151731171
6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine
CID 135244201
N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane
CID 144708666
6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine
CID 135244191
N-[5-chloro-6-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxymethyl]-1,2-benzoxazol-3-yl]-2-methoxyethanesulfonamide;1,2-dichlorobenzene
CID 144708662
tert-butyl N-[5-chloro-6-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2-benzoxazol-3-yl]-N-methylcarbamate
CID 123682263
tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90428302
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
N-[5-chloro-6-[(4,4-difluorocyclohexyl)oxymethyl]-1,2-benzoxazol-3-yl]methanesulfonamide
CID 86268767
[5-chloro-6-[(6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl)oxymethyl]-1,2-benzoxazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90428310
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-3-ethyl-1,2,4-oxadiazole
CID 102674590

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).