[4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine

C17H11Cl2F3N2O3S — CID 70164881

IUPAC[4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine
SMILESNCc1oc(-c2ccccc2C(F)(F)F)nc1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2F3N2O3S/c18-9-5-6-12(19)14(7-9)28(25,26)16-13(8-23)27-15(24-16)10-3-1-2-4-11(10)17(20,21)22/h1-7H,8,23H2
InChIKeyOIYLLZQUNMCTMS-UHFFFAOYSA-N
MW451.25 g/mol
LogP4.96
Rot. Bonds4

About [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine

[4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine (PubChem CID 70164881) has the molecular formula C17H11Cl2F3N2O3S and a molecular weight of 451.25 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine
PubChem CID70164881
Molecular FormulaC17H11Cl2F3N2O3S
Molecular Weight451.25 g/mol
Exact Mass449.98
IUPAC Name[4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine
SMILESNCc1oc(-c2ccccc2C(F)(F)F)nc1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2F3N2O3S/c18-9-5-6-12(19)14(7-9)28(25,26)16-13(8-23)27-15(24-16)10-3-1-2-4-11(10)17(20,21)22/h1-7H,8,23H2
InChIKeyOIYLLZQUNMCTMS-UHFFFAOYSA-N
XLogP4.96
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine?
The IUPAC name of [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine (CID 70164881) is [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine.
What is the SMILES notation for [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine?
The canonical SMILES for [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine is NCc1oc(-c2ccccc2C(F)(F)F)nc1S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine?
The InChIKey is OIYLLZQUNMCTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O3S/c18-9-5-6-12(19)14(7-9)28(25,26)16-13(8-23)27-15(24-16)10-3-1-2-4-11(10)17(20,21)22/h1-7H,8,23H2.
What are the key properties of [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine?
[4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine has a molecular weight of 451.25 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanamine is sourced from PubChem (CID 70164881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).