N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide

C11H6Cl2F3N3O3S — CID 139696221

IUPACN-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ncc(Cl)cn2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H6Cl2F3N3O3S/c12-6-4-17-10(18-5-6)22-9-2-1-7(3-8(9)13)19-23(20,21)11(14,15)16/h1-5,19H
InChIKeyZJYWUNBZRCQENQ-UHFFFAOYSA-N
MW388.15 g/mol
LogP3.84
Rot. Bonds4

About N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 139696221) has the molecular formula C11H6Cl2F3N3O3S and a molecular weight of 388.15 g/mol. Its IUPAC name is N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID139696221
Molecular FormulaC11H6Cl2F3N3O3S
Molecular Weight388.15 g/mol
Exact Mass386.95
IUPAC NameN-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ncc(Cl)cn2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H6Cl2F3N3O3S/c12-6-4-17-10(18-5-6)22-9-2-1-7(3-8(9)13)19-23(20,21)11(14,15)16/h1-5,19H
InChIKeyZJYWUNBZRCQENQ-UHFFFAOYSA-N
XLogP3.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
N-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-4-methylbenzenesulfonamide
CID 169370063
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)benzamide
CID 4669120
N-[4-chloro-3-(2-methylpropanoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 142910283
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658
3-chloro-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-4-methoxybenzenesulfonamide
CID 71799831
N-[4-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 139753885
N-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13050847
[3-(5-chloropyrimidin-2-yl)oxy-4-methylanilino]sulfanyl N-methylcarbamate
CID 88513092
5-chloro-2-(5-chloropyrimidin-2-yl)oxypyrimidine
CID 168863078
N-(3-chloro-4-fluorophenyl)sulfamoyl chloride
CID 84760554
N-[3-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]pyridine-3-sulfonamide
CID 23515243

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide (CID 139696221) is N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1ccc(Oc2ncc(Cl)cn2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZJYWUNBZRCQENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3O3S/c12-6-4-17-10(18-5-6)22-9-2-1-7(3-8(9)13)19-23(20,21)11(14,15)16/h1-5,19H.
What are the key properties of N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 388.15 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 139696221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).